Material:

Ni11(GeSe2)2

ID:

MMD-3264

Explore database:

Compounds with the same formula: Ni11(GeSe2)2 (1 entry found)
Compounds with the same elements: Ni-Ge-Se (2 entries 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

tetragonal

Space group number

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

Ni11(GeSe2)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

17

The number of inequivalent sites per unit cell

13

Structure search

MP

Lattice parameters:

a (Å)

3.6178

b (Å)

3.6178

c (Å)

18.4140

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

241.006

Density (g/cm3)

7.626

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-271.4 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: Ni11(GeSe2)2

1 entry found

Compounds with the same elements: Ni-Ge-Se

2 entries found

Binary compounds in Ni-Ge system

12 entries found

Binary compounds in Ni-Se system

11 entries found

Binary compounds in Ge-Se system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 2c 0.000000 0.500000 0.405853 0.00 . .
2 Ni 2c 0.500000 0.000000 0.903849 0.00 . .
3 Ni 2c 0.500000 0.000000 0.405853 0.00 . .
4 Ni 2c 0.000000 0.500000 0.903849 0.00 . .
5 Ni 2c 0.500000 0.000000 0.096321 0.00 . .
6 Ni 2c 0.000000 0.500000 0.596581 0.00 . .
7 Ni 2c 0.000000 0.500000 0.096321 0.00 . .
8 Ni 2c 0.500000 0.000000 0.596581 0.00 . .
9 Ni 1a 0.000000 0.000000 0.501086 -0.00 . .
10 Ni 1b 0.500000 0.500000 0.999888 -0.00 . .
11 Ni 1b 0.500000 0.500000 0.300836 0.00 . .
12 Ge 1a 0.000000 0.000000 0.999773 -0.00 . .
13 Ge 1b 0.500000 0.500000 0.500236 -0.00 . .
14 Se 1a 0.000000 0.000000 0.317497 0.00 . .
15 Se 1b 0.500000 0.500000 0.823281 0.00 . .
16 Se 1b 0.500000 0.500000 0.176536 0.00 . .
17 Se 1a 0.000000 0.000000 0.677158 0.00 . .
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.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ni 2c 2 Ni 2c 9.52 .
1 Ni 2c 3 Ni 2c 2.56 .
1 Ni 2c 4 Ni 2c 9.17 .
1 Ni 2c 5 Ni 2c 6.25 .
1 Ni 2c 6 Ni 2c 3.51 .
1 Ni 2c 7 Ni 2c 5.70 .
1 Ni 2c 8 Ni 2c 4.34 .
1 Ni 2c 9 Ni 1a 2.52 .
1 Ni 2c 10 Ni 1b 7.69 .
1 Ni 2c 11 Ni 1b 2.65 .
1 Ni 2c 12 Ge 1a 7.69 .
1 Ni 2c 13 Ge 1b 2.51 .
1 Ni 2c 14 Se 1a 2.43 .
1 Ni 2c 15 Se 1b 7.90 .
1 Ni 2c 16 Se 1b 4.59 .
1 Ni 2c 17 Se 1a 5.31 .
2 Ni 2c 3 Ni 2c 9.17 .
2 Ni 2c 4 Ni 2c 2.56 .
2 Ni 2c 5 Ni 2c 3.54 .
2 Ni 2c 6 Ni 2c 6.21 .
2 Ni 2c 7 Ni 2c 4.37 .
2 Ni 2c 8 Ni 2c 5.66 .
2 Ni 2c 9 Ni 1a 7.63 .
2 Ni 2c 10 Ni 1b 2.53 .
2 Ni 2c 11 Ni 1b 7.53 .
2 Ni 2c 12 Ge 1a 2.53 .
2 Ni 2c 13 Ge 1b 7.65 .
2 Ni 2c 14 Se 1a 7.83 .
2 Ni 2c 15 Se 1b 2.34 .
2 Ni 2c 16 Se 1b 5.34 .
2 Ni 2c 17 Se 1a 4.55 .
3 Ni 2c 4 Ni 2c 9.52 .
3 Ni 2c 5 Ni 2c 5.70 .
3 Ni 2c 6 Ni 2c 4.34 .
3 Ni 2c 7 Ni 2c 6.25 .
3 Ni 2c 8 Ni 2c 3.51 .
3 Ni 2c 9 Ni 1a 2.52 .
3 Ni 2c 10 Ni 1b 7.69 .
3 Ni 2c 11 Ni 1b 2.65 .
3 Ni 2c 12 Ge 1a 7.69 .
3 Ni 2c 13 Ge 1b 2.51 .
3 Ni 2c 14 Se 1a 2.43 .
3 Ni 2c 15 Se 1b 7.90 .
3 Ni 2c 16 Se 1b 4.59 .
3 Ni 2c 17 Se 1a 5.31 .
4 Ni 2c 5 Ni 2c 4.37 .
4 Ni 2c 6 Ni 2c 5.66 .
4 Ni 2c 7 Ni 2c 3.54 .
4 Ni 2c 8 Ni 2c 6.21 .
4 Ni 2c 9 Ni 1a 7.63 .
4 Ni 2c 10 Ni 1b 2.53 .
4 Ni 2c 11 Ni 1b 7.53 .
4 Ni 2c 12 Ge 1a 2.53 .
4 Ni 2c 13 Ge 1b 7.65 .
4 Ni 2c 14 Se 1a 7.83 .
4 Ni 2c 15 Se 1b 2.34 .
4 Ni 2c 16 Se 1b 5.34 .
4 Ni 2c 17 Se 1a 4.55 .
5 Ni 2c 6 Ni 2c 9.55 .
5 Ni 2c 7 Ni 2c 2.56 .
5 Ni 2c 8 Ni 2c 9.20 .
5 Ni 2c 9 Ni 1a 7.67 .
5 Ni 2c 10 Ni 1b 2.53 .
5 Ni 2c 11 Ni 1b 4.18 .
5 Ni 2c 12 Ge 1a 2.54 .
5 Ni 2c 13 Ge 1b 7.65 .
5 Ni 2c 14 Se 1a 4.46 .
5 Ni 2c 15 Se 1b 5.34 .
5 Ni 2c 16 Se 1b 2.34 .
5 Ni 2c 17 Se 1a 7.93 .
6 Ni 2c 7 Ni 2c 9.20 .
6 Ni 2c 8 Ni 2c 2.56 .
6 Ni 2c 9 Ni 1a 2.52 .
6 Ni 2c 10 Ni 1b 7.64 .
6 Ni 2c 11 Ni 1b 5.74 .
6 Ni 2c 12 Ge 1a 7.64 .
6 Ni 2c 13 Ge 1b 2.53 .
6 Ni 2c 14 Se 1a 5.45 .
6 Ni 2c 15 Se 1b 4.55 .
6 Ni 2c 16 Se 1b 7.94 .
6 Ni 2c 17 Se 1a 2.34 .
7 Ni 2c 8 Ni 2c 9.55 .
7 Ni 2c 9 Ni 1a 7.67 .
7 Ni 2c 10 Ni 1b 2.53 .
7 Ni 2c 11 Ni 1b 4.18 .
7 Ni 2c 12 Ge 1a 2.54 .
7 Ni 2c 13 Ge 1b 7.65 .
7 Ni 2c 14 Se 1a 4.46 .
7 Ni 2c 15 Se 1b 5.34 .
7 Ni 2c 16 Se 1b 2.34 .
7 Ni 2c 17 Se 1a 7.93 .
8 Ni 2c 9 Ni 1a 2.52 .
8 Ni 2c 10 Ni 1b 7.64 .
8 Ni 2c 11 Ni 1b 5.74 .
8 Ni 2c 12 Ge 1a 7.64 .
8 Ni 2c 13 Ge 1b 2.53 .
8 Ni 2c 14 Se 1a 5.45 .
8 Ni 2c 15 Se 1b 4.55 .
8 Ni 2c 16 Se 1b 7.94 .
8 Ni 2c 17 Se 1a 2.34 .
9 Ni 1a 10 Ni 1b 9.53 .
9 Ni 1a 11 Ni 1b 4.49 .
9 Ni 1a 12 Ge 1a 9.18 .
9 Ni 1a 13 Ge 1b 2.56 .
9 Ni 1a 14 Se 1a 3.38 .
9 Ni 1a 15 Se 1b 6.46 .
9 Ni 1a 16 Se 1b 6.50 .
9 Ni 1a 17 Se 1a 3.24 .
10 Ni 1b 11 Ni 1b 5.54 .
10 Ni 1b 12 Ge 1a 2.56 .
10 Ni 1b 13 Ge 1b 9.20 .
10 Ni 1b 14 Se 1a 6.38 .
10 Ni 1b 15 Se 1b 3.25 .
10 Ni 1b 16 Se 1b 3.25 .
10 Ni 1b 17 Se 1a 6.47 .
11 Ni 1b 12 Ge 1a 6.11 .
11 Ni 1b 13 Ge 1b 3.67 .
11 Ni 1b 14 Se 1a 2.58 .
11 Ni 1b 15 Se 1b 8.79 .
11 Ni 1b 16 Se 1b 2.29 .
11 Ni 1b 17 Se 1a 7.39 .
12 Ge 1a 13 Ge 1b 9.55 .
12 Ge 1a 14 Se 1a 5.85 .
12 Ge 1a 15 Se 1b 4.14 .
12 Ge 1a 16 Se 1b 4.14 .
12 Ge 1a 17 Se 1a 5.94 .
13 Ge 1b 14 Se 1a 4.23 .
13 Ge 1b 15 Se 1b 5.95 .
13 Ge 1b 16 Se 1b 5.96 .
13 Ge 1b 17 Se 1a 4.14 .
14 Se 1a 15 Se 1b 9.45 .
14 Se 1a 16 Se 1b 3.64 .
14 Se 1a 17 Se 1a 6.62 .
15 Se 1b 16 Se 1b 6.50 .
15 Se 1b 17 Se 1a 3.71 .
16 Se 1b 17 Se 1a 9.54 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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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-1220046
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