Material:

Al(NiS2)2

ID:

MMD-3356

Explore database:

Compounds with the same formula: Al(NiS2)2 (1 entry found)
Compounds with the same elements: Al-Ni-S (1 entry found)

Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

Al(NiS2)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

5

Structure search

MP


Lattice parameters:

a (Å)

6.8596

b (Å)

7.0059

c (Å)

9.4448

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

453.896

Density (g/cm3)

3.990

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-439.1 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Al(NiS2)2

1 entry found

Compounds with the same elements: Al-Ni-S

1 entry found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Al-S system

No entries found

Binary compounds in Ni-S system

25 entries found


Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.39 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ


Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 4b 0.500000 0.000000 0.000000 0.03 . .
2 Al 4b 0.500000 0.500000 0.000000 0.03 . .
3 Al 4b 0.000000 0.500000 0.500000 0.03 . .
4 Al 4b 0.000000 0.000000 0.500000 0.03 . .
5 Ni 4c 0.750000 0.750000 0.750000 0.05 . .
6 Ni 4c 0.500000 0.500000 0.500000 0.93 . .
7 Ni 4c 0.250000 0.750000 0.750000 0.05 . .
8 Ni 4c 0.500000 0.000000 0.500000 0.93 . .
9 Ni 4a 0.250000 0.250000 0.250000 0.05 . .
10 Ni 4a 0.000000 0.000000 0.000000 0.93 . .
11 Ni 4a 0.750000 0.250000 0.250000 0.05 . .
12 Ni 4a 0.000000 0.500000 0.000000 0.93 . .
13 S 8h 0.000000 0.531847 0.757133 0.04 . .
14 S 8h 0.243180 0.250000 0.493312 0.08 . .
15 S 8h 0.000000 0.968153 0.757133 0.04 . .
16 S 8h 0.243180 0.750000 0.506688 0.08 . .
17 S 8h 0.500000 0.531847 0.742867 0.04 . .
18 S 8h 0.256820 0.250000 0.006688 0.08 . .
19 S 8h 0.256820 0.750000 0.993312 0.08 . .
20 S 8h 0.500000 0.968153 0.742867 0.04 . .
21 S 8i 0.500000 0.031847 0.257133 0.04 . .
22 S 8i 0.743180 0.750000 0.993312 0.08 . .
23 S 8i 0.500000 0.468153 0.257133 0.04 . .
24 S 8i 0.743180 0.250000 0.006688 0.08 . .
25 S 8i 0.000000 0.031847 0.242867 0.04 . .
26 S 8i 0.756820 0.750000 0.506688 0.08 . .
27 S 8i 0.756820 0.250000 0.493312 0.08 . .
28 S 8i 0.000000 0.468153 0.242867 0.04 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Al 4b 2 Al 4b 3.50 .
1 Al 4b 3 Al 4b 6.81 .
1 Al 4b 4 Al 4b 5.84 .
1 Al 4b 5 Ni 4c 3.40 .
1 Al 4b 6 Ni 4c 5.88 .
1 Al 4b 7 Ni 4c 3.40 .
1 Al 4b 8 Ni 4c 4.72 .
1 Al 4b 9 Ni 4a 3.40 .
1 Al 4b 10 Ni 4a 3.43 .
1 Al 4b 11 Ni 4a 3.40 .
1 Al 4b 12 Ni 4a 4.90 .
1 Al 4b 13 S 8h 5.27 .
1 Al 4b 14 S 8h 5.28 .
1 Al 4b 15 S 8h 4.13 .
1 Al 4b 16 S 8h 5.28 .
1 Al 4b 17 S 8h 4.08 .
1 Al 4b 18 S 8h 2.42 .
1 Al 4b 19 S 8h 2.42 .
1 Al 4b 20 S 8h 2.44 .
1 Al 4b 21 S 8i 2.44 .
1 Al 4b 22 S 8i 2.42 .
1 Al 4b 23 S 8i 4.08 .
1 Al 4b 24 S 8i 2.42 .
1 Al 4b 25 S 8i 4.13 .
1 Al 4b 26 S 8i 5.28 .
1 Al 4b 27 S 8i 5.28 .
1 Al 4b 28 S 8i 5.27 .
2 Al 4b 3 Al 4b 5.84 .
2 Al 4b 4 Al 4b 6.81 .
2 Al 4b 5 Ni 4c 3.40 .
2 Al 4b 6 Ni 4c 4.72 .
2 Al 4b 7 Ni 4c 3.40 .
2 Al 4b 8 Ni 4c 5.88 .
2 Al 4b 9 Ni 4a 3.40 .
2 Al 4b 10 Ni 4a 4.90 .
2 Al 4b 11 Ni 4a 3.40 .
2 Al 4b 12 Ni 4a 3.43 .
2 Al 4b 13 S 8h 4.13 .
2 Al 4b 14 S 8h 5.28 .
2 Al 4b 15 S 8h 5.27 .
2 Al 4b 16 S 8h 5.28 .
2 Al 4b 17 S 8h 2.44 .
2 Al 4b 18 S 8h 2.42 .
2 Al 4b 19 S 8h 2.42 .
2 Al 4b 20 S 8h 4.08 .
2 Al 4b 21 S 8i 4.08 .
2 Al 4b 22 S 8i 2.42 .
2 Al 4b 23 S 8i 2.44 .
2 Al 4b 24 S 8i 2.42 .
2 Al 4b 25 S 8i 5.27 .
2 Al 4b 26 S 8i 5.28 .
2 Al 4b 27 S 8i 5.28 .
2 Al 4b 28 S 8i 4.13 .
3 Al 4b 4 Al 4b 3.50 .
3 Al 4b 5 Ni 4c 3.40 .
3 Al 4b 6 Ni 4c 3.43 .
3 Al 4b 7 Ni 4c 3.40 .
3 Al 4b 8 Ni 4c 4.90 .
3 Al 4b 9 Ni 4a 3.40 .
3 Al 4b 10 Ni 4a 5.88 .
3 Al 4b 11 Ni 4a 3.40 .
3 Al 4b 12 Ni 4a 4.72 .
3 Al 4b 13 S 8h 2.44 .
3 Al 4b 14 S 8h 2.42 .
3 Al 4b 15 S 8h 4.08 .
3 Al 4b 16 S 8h 2.42 .
3 Al 4b 17 S 8h 4.13 .
3 Al 4b 18 S 8h 5.28 .
3 Al 4b 19 S 8h 5.28 .
3 Al 4b 20 S 8h 5.27 .
3 Al 4b 21 S 8i 5.27 .
3 Al 4b 22 S 8i 5.28 .
3 Al 4b 23 S 8i 4.13 .
3 Al 4b 24 S 8i 5.28 .
3 Al 4b 25 S 8i 4.08 .
3 Al 4b 26 S 8i 2.42 .
3 Al 4b 27 S 8i 2.42 .
3 Al 4b 28 S 8i 2.44 .
4 Al 4b 5 Ni 4c 3.40 .
4 Al 4b 6 Ni 4c 4.90 .
4 Al 4b 7 Ni 4c 3.40 .
4 Al 4b 8 Ni 4c 3.43 .
4 Al 4b 9 Ni 4a 3.40 .
4 Al 4b 10 Ni 4a 4.72 .
4 Al 4b 11 Ni 4a 3.40 .
4 Al 4b 12 Ni 4a 5.88 .
4 Al 4b 13 S 8h 4.08 .
4 Al 4b 14 S 8h 2.42 .
4 Al 4b 15 S 8h 2.44 .
4 Al 4b 16 S 8h 2.42 .
4 Al 4b 17 S 8h 5.27 .
4 Al 4b 18 S 8h 5.28 .
4 Al 4b 19 S 8h 5.28 .
4 Al 4b 20 S 8h 4.13 .
4 Al 4b 21 S 8i 4.13 .
4 Al 4b 22 S 8i 5.28 .
4 Al 4b 23 S 8i 5.27 .
4 Al 4b 24 S 8i 5.28 .
4 Al 4b 25 S 8i 2.44 .
4 Al 4b 26 S 8i 2.42 .
4 Al 4b 27 S 8i 2.42 .
4 Al 4b 28 S 8i 4.08 .
5 Ni 4c 6 Ni 4c 3.40 .
5 Ni 4c 7 Ni 4c 3.43 .
5 Ni 4c 8 Ni 4c 3.40 .
5 Ni 4c 9 Ni 4a 6.81 .
5 Ni 4c 10 Ni 4a 3.40 .
5 Ni 4c 11 Ni 4a 5.88 .
5 Ni 4c 12 Ni 4a 3.40 .
5 Ni 4c 13 S 8h 2.30 .
5 Ni 4c 14 S 8h 5.44 .
5 Ni 4c 15 S 8h 2.30 .
5 Ni 4c 16 S 8h 4.09 .
5 Ni 4c 17 S 8h 2.30 .
5 Ni 4c 18 S 8h 5.44 .
5 Ni 4c 19 S 8h 4.09 .
5 Ni 4c 20 S 8h 2.30 .
5 Ni 4c 21 S 8i 5.34 .
5 Ni 4c 22 S 8i 2.30 .
5 Ni 4c 23 S 8i 5.34 .
5 Ni 4c 24 S 8i 4.26 .
5 Ni 4c 25 S 8i 5.34 .
5 Ni 4c 26 S 8i 2.30 .
5 Ni 4c 27 S 8i 4.26 .
5 Ni 4c 28 S 8i 5.34 .
6 Ni 4c 7 Ni 4c 3.40 .
6 Ni 4c 8 Ni 4c 3.50 .
6 Ni 4c 9 Ni 4a 3.40 .
6 Ni 4c 10 Ni 4a 6.81 .
6 Ni 4c 11 Ni 4a 3.40 .
6 Ni 4c 12 Ni 4a 5.84 .
6 Ni 4c 13 S 8h 4.21 .
6 Ni 4c 14 S 8h 2.48 .
6 Ni 4c 15 S 8h 5.33 .
6 Ni 4c 16 S 8h 2.48 .
6 Ni 4c 17 S 8h 2.30 .
6 Ni 4c 18 S 8h 5.25 .
6 Ni 4c 19 S 8h 5.25 .
6 Ni 4c 20 S 8h 4.00 .
6 Ni 4c 21 S 8i 4.00 .
6 Ni 4c 22 S 8i 5.25 .
6 Ni 4c 23 S 8i 2.30 .
6 Ni 4c 24 S 8i 5.25 .
6 Ni 4c 25 S 8i 5.33 .
6 Ni 4c 26 S 8i 2.48 .
6 Ni 4c 27 S 8i 2.48 .
6 Ni 4c 28 S 8i 4.21 .
7 Ni 4c 8 Ni 4c 3.40 .
7 Ni 4c 9 Ni 4a 5.88 .
7 Ni 4c 10 Ni 4a 3.40 .
7 Ni 4c 11 Ni 4a 6.81 .
7 Ni 4c 12 Ni 4a 3.40 .
7 Ni 4c 13 S 8h 2.30 .
7 Ni 4c 14 S 8h 4.26 .
7 Ni 4c 15 S 8h 2.30 .
7 Ni 4c 16 S 8h 2.30 .
7 Ni 4c 17 S 8h 2.30 .
7 Ni 4c 18 S 8h 4.26 .
7 Ni 4c 19 S 8h 2.30 .
7 Ni 4c 20 S 8h 2.30 .
7 Ni 4c 21 S 8i 5.34 .
7 Ni 4c 22 S 8i 4.09 .
7 Ni 4c 23 S 8i 5.34 .
7 Ni 4c 24 S 8i 5.44 .
7 Ni 4c 25 S 8i 5.34 .
7 Ni 4c 26 S 8i 4.09 .
7 Ni 4c 27 S 8i 5.44 .
7 Ni 4c 28 S 8i 5.34 .
8 Ni 4c 9 Ni 4a 3.40 .
8 Ni 4c 10 Ni 4a 5.84 .
8 Ni 4c 11 Ni 4a 3.40 .
8 Ni 4c 12 Ni 4a 6.81 .
8 Ni 4c 13 S 8h 5.33 .
8 Ni 4c 14 S 8h 2.48 .
8 Ni 4c 15 S 8h 4.21 .
8 Ni 4c 16 S 8h 2.48 .
8 Ni 4c 17 S 8h 4.00 .
8 Ni 4c 18 S 8h 5.25 .
8 Ni 4c 19 S 8h 5.25 .
8 Ni 4c 20 S 8h 2.30 .
8 Ni 4c 21 S 8i 2.30 .
8 Ni 4c 22 S 8i 5.25 .
8 Ni 4c 23 S 8i 4.00 .
8 Ni 4c 24 S 8i 5.25 .
8 Ni 4c 25 S 8i 4.21 .
8 Ni 4c 26 S 8i 2.48 .
8 Ni 4c 27 S 8i 2.48 .
8 Ni 4c 28 S 8i 5.33 .
9 Ni 4a 10 Ni 4a 3.40 .
9 Ni 4a 11 Ni 4a 3.43 .
9 Ni 4a 12 Ni 4a 3.40 .
9 Ni 4a 13 S 8h 5.34 .
9 Ni 4a 14 S 8h 2.30 .
9 Ni 4a 15 S 8h 5.34 .
9 Ni 4a 16 S 8h 4.26 .
9 Ni 4a 17 S 8h 5.34 .
9 Ni 4a 18 S 8h 2.30 .
9 Ni 4a 19 S 8h 4.26 .
9 Ni 4a 20 S 8h 5.34 .
9 Ni 4a 21 S 8i 2.30 .
9 Ni 4a 22 S 8i 5.44 .
9 Ni 4a 23 S 8i 2.30 .
9 Ni 4a 24 S 8i 4.09 .
9 Ni 4a 25 S 8i 2.30 .
9 Ni 4a 26 S 8i 5.44 .
9 Ni 4a 27 S 8i 4.09 .
9 Ni 4a 28 S 8i 2.30 .
10 Ni 4a 11 Ni 4a 3.40 .
10 Ni 4a 12 Ni 4a 3.50 .
10 Ni 4a 13 S 8h 4.00 .
10 Ni 4a 14 S 8h 5.25 .
10 Ni 4a 15 S 8h 2.30 .
10 Ni 4a 16 S 8h 5.25 .
10 Ni 4a 17 S 8h 5.33 .
10 Ni 4a 18 S 8h 2.48 .
10 Ni 4a 19 S 8h 2.48 .
10 Ni 4a 20 S 8h 4.21 .
10 Ni 4a 21 S 8i 4.21 .
10 Ni 4a 22 S 8i 2.48 .
10 Ni 4a 23 S 8i 5.33 .
10 Ni 4a 24 S 8i 2.48 .
10 Ni 4a 25 S 8i 2.30 .
10 Ni 4a 26 S 8i 5.25 .
10 Ni 4a 27 S 8i 5.25 .
10 Ni 4a 28 S 8i 4.00 .
11 Ni 4a 12 Ni 4a 3.40 .
11 Ni 4a 13 S 8h 5.34 .
11 Ni 4a 14 S 8h 4.09 .
11 Ni 4a 15 S 8h 5.34 .
11 Ni 4a 16 S 8h 5.44 .
11 Ni 4a 17 S 8h 5.34 .
11 Ni 4a 18 S 8h 4.09 .
11 Ni 4a 19 S 8h 5.44 .
11 Ni 4a 20 S 8h 5.34 .
11 Ni 4a 21 S 8i 2.30 .
11 Ni 4a 22 S 8i 4.26 .
11 Ni 4a 23 S 8i 2.30 .
11 Ni 4a 24 S 8i 2.30 .
11 Ni 4a 25 S 8i 2.30 .
11 Ni 4a 26 S 8i 4.26 .
11 Ni 4a 27 S 8i 2.30 .
11 Ni 4a 28 S 8i 2.30 .
12 Ni 4a 13 S 8h 2.30 .
12 Ni 4a 14 S 8h 5.25 .
12 Ni 4a 15 S 8h 4.00 .
12 Ni 4a 16 S 8h 5.25 .
12 Ni 4a 17 S 8h 4.21 .
12 Ni 4a 18 S 8h 2.48 .
12 Ni 4a 19 S 8h 2.48 .
12 Ni 4a 20 S 8h 5.33 .
12 Ni 4a 21 S 8i 5.33 .
12 Ni 4a 22 S 8i 2.48 .
12 Ni 4a 23 S 8i 4.21 .
12 Ni 4a 24 S 8i 2.48 .
12 Ni 4a 25 S 8i 4.00 .
12 Ni 4a 26 S 8i 5.25 .
12 Ni 4a 27 S 8i 5.25 .
12 Ni 4a 28 S 8i 2.30 .
13 S 8h 14 S 8h 3.59 .
13 S 8h 15 S 8h 3.06 .
13 S 8h 16 S 8h 3.27 .
13 S 8h 17 S 8h 3.43 .
13 S 8h 18 S 8h 3.54 .
13 S 8h 19 S 8h 3.23 .
13 S 8h 20 S 8h 4.60 .
13 S 8h 21 S 8i 6.81 .
13 S 8h 22 S 8i 3.23 .
13 S 8h 23 S 8i 5.85 .
13 S 8h 24 S 8i 3.54 .
13 S 8h 25 S 8i 5.77 .
13 S 8h 26 S 8i 3.27 .
13 S 8h 27 S 8i 3.59 .
13 S 8h 28 S 8i 4.61 .
14 S 8h 15 S 8h 3.59 .
14 S 8h 16 S 8h 3.51 .
14 S 8h 17 S 8h 3.54 .
14 S 8h 18 S 8h 4.60 .
14 S 8h 19 S 8h 5.88 .
14 S 8h 20 S 8h 3.54 .
14 S 8h 21 S 8i 3.23 .
14 S 8h 22 S 8i 6.81 .
14 S 8h 23 S 8i 3.23 .
14 S 8h 24 S 8i 5.73 .
14 S 8h 25 S 8i 3.27 .
14 S 8h 26 S 8i 4.84 .
14 S 8h 27 S 8i 3.34 .
14 S 8h 28 S 8i 3.27 .
15 S 8h 16 S 8h 3.27 .
15 S 8h 17 S 8h 4.60 .
15 S 8h 18 S 8h 3.54 .
15 S 8h 19 S 8h 3.23 .
15 S 8h 20 S 8h 3.43 .
15 S 8h 21 S 8i 5.85 .
15 S 8h 22 S 8i 3.23 .
15 S 8h 23 S 8i 6.81 .
15 S 8h 24 S 8i 3.54 .
15 S 8h 25 S 8i 4.61 .
15 S 8h 26 S 8i 3.27 .
15 S 8h 27 S 8i 3.59 .
15 S 8h 28 S 8i 5.77 .
16 S 8h 17 S 8h 3.23 .
16 S 8h 18 S 8h 5.88 .
16 S 8h 19 S 8h 4.60 .
16 S 8h 20 S 8h 3.23 .
16 S 8h 21 S 8i 3.54 .
16 S 8h 22 S 8i 5.73 .
16 S 8h 23 S 8i 3.54 .
16 S 8h 24 S 8i 6.81 .
16 S 8h 25 S 8i 3.59 .
16 S 8h 26 S 8i 3.34 .
16 S 8h 27 S 8i 4.84 .
16 S 8h 28 S 8i 3.59 .
17 S 8h 18 S 8h 3.59 .
17 S 8h 19 S 8h 3.27 .
17 S 8h 20 S 8h 3.06 .
17 S 8h 21 S 8i 5.77 .
17 S 8h 22 S 8i 3.27 .
17 S 8h 23 S 8i 4.61 .
17 S 8h 24 S 8i 3.59 .
17 S 8h 25 S 8i 6.81 .
17 S 8h 26 S 8i 3.23 .
17 S 8h 27 S 8i 3.54 .
17 S 8h 28 S 8i 5.85 .
18 S 8h 19 S 8h 3.51 .
18 S 8h 20 S 8h 3.59 .
18 S 8h 21 S 8i 3.27 .
18 S 8h 22 S 8i 4.84 .
18 S 8h 23 S 8i 3.27 .
18 S 8h 24 S 8i 3.34 .
18 S 8h 25 S 8i 3.23 .
18 S 8h 26 S 8i 6.81 .
18 S 8h 27 S 8i 5.73 .
18 S 8h 28 S 8i 3.23 .
19 S 8h 20 S 8h 3.27 .
19 S 8h 21 S 8i 3.59 .
19 S 8h 22 S 8i 3.34 .
19 S 8h 23 S 8i 3.59 .
19 S 8h 24 S 8i 4.84 .
19 S 8h 25 S 8i 3.54 .
19 S 8h 26 S 8i 5.73 .
19 S 8h 27 S 8i 6.81 .
19 S 8h 28 S 8i 3.54 .
20 S 8h 21 S 8i 4.61 .
20 S 8h 22 S 8i 3.27 .
20 S 8h 23 S 8i 5.77 .
20 S 8h 24 S 8i 3.59 .
20 S 8h 25 S 8i 5.85 .
20 S 8h 26 S 8i 3.23 .
20 S 8h 27 S 8i 3.54 .
20 S 8h 28 S 8i 6.81 .
21 S 8i 22 S 8i 3.59 .
21 S 8i 23 S 8i 3.06 .
21 S 8i 24 S 8i 3.27 .
21 S 8i 25 S 8i 3.43 .
21 S 8i 26 S 8i 3.54 .
21 S 8i 27 S 8i 3.23 .
21 S 8i 28 S 8i 4.60 .
22 S 8i 23 S 8i 3.59 .
22 S 8i 24 S 8i 3.51 .
22 S 8i 25 S 8i 3.54 .
22 S 8i 26 S 8i 4.60 .
22 S 8i 27 S 8i 5.88 .
22 S 8i 28 S 8i 3.54 .
23 S 8i 24 S 8i 3.27 .
23 S 8i 25 S 8i 4.60 .
23 S 8i 26 S 8i 3.54 .
23 S 8i 27 S 8i 3.23 .
23 S 8i 28 S 8i 3.43 .
24 S 8i 25 S 8i 3.23 .
24 S 8i 26 S 8i 5.88 .
24 S 8i 27 S 8i 4.60 .
24 S 8i 28 S 8i 3.23 .
25 S 8i 26 S 8i 3.59 .
25 S 8i 27 S 8i 3.27 .
25 S 8i 28 S 8i 3.06 .
26 S 8i 27 S 8i 3.51 .
26 S 8i 28 S 8i 3.59 .
27 S 8i 28 S 8i 3.27 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1257394


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