Material:

ZrScMnNi3

ID:

MMD-3525

Explore database:

Compounds with the same formula: ZrScMnNi3 (1 entry found)
Compounds with the same elements: Zr-Sc-Mn-Ni (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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

ZrScMnNi3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.9462

b (Å)

4.9462

c (Å)

12.0780

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

255.898

Density (g/cm3)

7.148

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-396.9 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: ZrScMnNi3

1 entry found

Compounds with the same elements: Zr-Sc-Mn-Ni

1 entry found

Ternary compounds in Zr-Sc-Mn system

No entries found

Ternary compounds in Zr-Sc-Ni system

No entries found

Ternary compounds in Zr-Mn-Ni system

3 entries found

Ternary compounds in Sc-Mn-Ni system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.98 μB/cell

Averaged magnetic moment

0.44 μB/atom

Magnetic polarization, Js = μ0Ms

0.36 T (= 286.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.79 MJ/m3 (= -1.27 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

2.75

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 3a 0.333333 0.666667 0.666330 -0.25 . .
2 Zr 3a 0.000000 0.000000 0.999663 -0.25 . .
3 Zr 3a 0.666667 0.333333 0.332996 -0.25 . .
4 Sc 3a 0.333333 0.666667 0.916849 -0.17 . .
5 Sc 3a 0.000000 0.000000 0.250182 -0.17 . .
6 Sc 3a 0.666667 0.333333 0.583515 -0.17 . .
7 Mn 3a 0.333333 0.666667 0.291541 2.51 . .
8 Mn 3a 0.000000 0.000000 0.624875 2.51 . .
9 Mn 3a 0.666667 0.333333 0.958208 2.51 . .
10 Ni 9b 0.000251 0.500126 0.125093 0.26 . .
11 Ni 9b 0.499874 0.500126 0.125093 0.26 . .
12 Ni 9b 0.499874 0.999749 0.125093 0.26 . .
13 Ni 9b 0.666918 0.833459 0.458427 0.26 . .
14 Ni 9b 0.166541 0.833459 0.458427 0.26 . .
15 Ni 9b 0.166541 0.333082 0.458427 0.26 . .
16 Ni 9b 0.333584 0.166792 0.791760 0.26 . .
17 Ni 9b 0.833208 0.166792 0.791760 0.26 . .
18 Ni 9b 0.833208 0.666416 0.791760 0.26 . .
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 Zr 3a 2 Zr 3a 4.94 .
1 Zr 3a 3 Zr 3a 4.94 .
1 Zr 3a 4 Sc 3a 3.03 .
1 Zr 3a 5 Sc 3a 5.78 .
1 Zr 3a 6 Sc 3a 3.03 .
1 Zr 3a 7 Mn 3a 4.53 .
1 Zr 3a 8 Mn 3a 2.90 .
1 Zr 3a 9 Mn 3a 4.54 .
1 Zr 3a 10 Ni 9b 5.72 .
1 Zr 3a 11 Ni 9b 5.72 .
1 Zr 3a 12 Ni 9b 5.72 .
1 Zr 3a 13 Ni 9b 2.89 .
1 Zr 3a 14 Ni 9b 2.89 .
1 Zr 3a 15 Ni 9b 2.89 .
1 Zr 3a 16 Ni 9b 2.90 .
1 Zr 3a 17 Ni 9b 2.90 .
1 Zr 3a 18 Ni 9b 2.90 .
2 Zr 3a 3 Zr 3a 4.94 .
2 Zr 3a 4 Sc 3a 3.03 .
2 Zr 3a 5 Sc 3a 3.03 .
2 Zr 3a 6 Sc 3a 5.78 .
2 Zr 3a 7 Mn 3a 4.54 .
2 Zr 3a 8 Mn 3a 4.53 .
2 Zr 3a 9 Mn 3a 2.90 .
2 Zr 3a 10 Ni 9b 2.90 .
2 Zr 3a 11 Ni 9b 2.90 .
2 Zr 3a 12 Ni 9b 2.90 .
2 Zr 3a 13 Ni 9b 5.72 .
2 Zr 3a 14 Ni 9b 5.72 .
2 Zr 3a 15 Ni 9b 5.72 .
2 Zr 3a 16 Ni 9b 2.89 .
2 Zr 3a 17 Ni 9b 2.89 .
2 Zr 3a 18 Ni 9b 2.89 .
3 Zr 3a 4 Sc 3a 5.78 .
3 Zr 3a 5 Sc 3a 3.03 .
3 Zr 3a 6 Sc 3a 3.03 .
3 Zr 3a 7 Mn 3a 2.90 .
3 Zr 3a 8 Mn 3a 4.54 .
3 Zr 3a 9 Mn 3a 4.53 .
3 Zr 3a 10 Ni 9b 2.89 .
3 Zr 3a 11 Ni 9b 2.89 .
3 Zr 3a 12 Ni 9b 2.89 .
3 Zr 3a 13 Ni 9b 2.90 .
3 Zr 3a 14 Ni 9b 2.90 .
3 Zr 3a 15 Ni 9b 2.90 .
3 Zr 3a 16 Ni 9b 5.72 .
3 Zr 3a 17 Ni 9b 5.72 .
3 Zr 3a 18 Ni 9b 5.72 .
4 Sc 3a 5 Sc 3a 4.94 .
4 Sc 3a 6 Sc 3a 4.94 .
4 Sc 3a 7 Mn 3a 4.53 .
4 Sc 3a 8 Mn 3a 4.54 .
4 Sc 3a 9 Mn 3a 2.90 .
4 Sc 3a 10 Ni 9b 2.89 .
4 Sc 3a 11 Ni 9b 2.89 .
4 Sc 3a 12 Ni 9b 2.89 .
4 Sc 3a 13 Ni 9b 5.72 .
4 Sc 3a 14 Ni 9b 5.72 .
4 Sc 3a 15 Ni 9b 5.72 .
4 Sc 3a 16 Ni 9b 2.90 .
4 Sc 3a 17 Ni 9b 2.90 .
4 Sc 3a 18 Ni 9b 2.90 .
5 Sc 3a 6 Sc 3a 4.94 .
5 Sc 3a 7 Mn 3a 2.90 .
5 Sc 3a 8 Mn 3a 4.53 .
5 Sc 3a 9 Mn 3a 4.54 .
5 Sc 3a 10 Ni 9b 2.90 .
5 Sc 3a 11 Ni 9b 2.90 .
5 Sc 3a 12 Ni 9b 2.90 .
5 Sc 3a 13 Ni 9b 2.89 .
5 Sc 3a 14 Ni 9b 2.89 .
5 Sc 3a 15 Ni 9b 2.89 .
5 Sc 3a 16 Ni 9b 5.72 .
5 Sc 3a 17 Ni 9b 5.72 .
5 Sc 3a 18 Ni 9b 5.72 .
6 Sc 3a 7 Mn 3a 4.54 .
6 Sc 3a 8 Mn 3a 2.90 .
6 Sc 3a 9 Mn 3a 4.53 .
6 Sc 3a 10 Ni 9b 5.72 .
6 Sc 3a 11 Ni 9b 5.72 .
6 Sc 3a 12 Ni 9b 5.72 .
6 Sc 3a 13 Ni 9b 2.90 .
6 Sc 3a 14 Ni 9b 2.90 .
6 Sc 3a 15 Ni 9b 2.90 .
6 Sc 3a 16 Ni 9b 2.89 .
6 Sc 3a 17 Ni 9b 2.89 .
6 Sc 3a 18 Ni 9b 2.89 .
7 Mn 3a 8 Mn 3a 4.94 .
7 Mn 3a 9 Mn 3a 4.94 .
7 Mn 3a 10 Ni 9b 2.47 .
7 Mn 3a 11 Ni 9b 2.47 .
7 Mn 3a 12 Ni 9b 2.47 .
7 Mn 3a 13 Ni 9b 2.47 .
7 Mn 3a 14 Ni 9b 2.47 .
7 Mn 3a 15 Ni 9b 2.47 .
7 Mn 3a 16 Ni 9b 6.52 .
7 Mn 3a 17 Ni 9b 6.52 .
7 Mn 3a 18 Ni 9b 6.52 .
8 Mn 3a 9 Mn 3a 4.94 .
8 Mn 3a 10 Ni 9b 6.52 .
8 Mn 3a 11 Ni 9b 6.52 .
8 Mn 3a 12 Ni 9b 6.52 .
8 Mn 3a 13 Ni 9b 2.47 .
8 Mn 3a 14 Ni 9b 2.47 .
8 Mn 3a 15 Ni 9b 2.47 .
8 Mn 3a 16 Ni 9b 2.47 .
8 Mn 3a 17 Ni 9b 2.47 .
8 Mn 3a 18 Ni 9b 2.47 .
9 Mn 3a 10 Ni 9b 2.47 .
9 Mn 3a 11 Ni 9b 2.47 .
9 Mn 3a 12 Ni 9b 2.47 .
9 Mn 3a 13 Ni 9b 6.52 .
9 Mn 3a 14 Ni 9b 6.52 .
9 Mn 3a 15 Ni 9b 6.52 .
9 Mn 3a 16 Ni 9b 2.47 .
9 Mn 3a 17 Ni 9b 2.47 .
9 Mn 3a 18 Ni 9b 2.47 .
10 Ni 9b 11 Ni 9b 2.47 .
10 Ni 9b 12 Ni 9b 2.47 .
10 Ni 9b 13 Ni 9b 4.94 .
10 Ni 9b 14 Ni 9b 4.27 .
10 Ni 9b 15 Ni 9b 4.27 .
10 Ni 9b 16 Ni 9b 4.94 .
10 Ni 9b 17 Ni 9b 4.27 .
10 Ni 9b 18 Ni 9b 4.27 .
11 Ni 9b 12 Ni 9b 2.47 .
11 Ni 9b 13 Ni 9b 4.27 .
11 Ni 9b 14 Ni 9b 4.94 .
11 Ni 9b 15 Ni 9b 4.27 .
11 Ni 9b 16 Ni 9b 4.27 .
11 Ni 9b 17 Ni 9b 4.94 .
11 Ni 9b 18 Ni 9b 4.27 .
12 Ni 9b 13 Ni 9b 4.27 .
12 Ni 9b 14 Ni 9b 4.27 .
12 Ni 9b 15 Ni 9b 4.94 .
12 Ni 9b 16 Ni 9b 4.27 .
12 Ni 9b 17 Ni 9b 4.27 .
12 Ni 9b 18 Ni 9b 4.94 .
13 Ni 9b 14 Ni 9b 2.47 .
13 Ni 9b 15 Ni 9b 2.47 .
13 Ni 9b 16 Ni 9b 4.94 .
13 Ni 9b 17 Ni 9b 4.27 .
13 Ni 9b 18 Ni 9b 4.27 .
14 Ni 9b 15 Ni 9b 2.47 .
14 Ni 9b 16 Ni 9b 4.27 .
14 Ni 9b 17 Ni 9b 4.94 .
14 Ni 9b 18 Ni 9b 4.27 .
15 Ni 9b 16 Ni 9b 4.27 .
15 Ni 9b 17 Ni 9b 4.27 .
15 Ni 9b 18 Ni 9b 4.94 .
16 Ni 9b 17 Ni 9b 2.47 .
16 Ni 9b 18 Ni 9b 2.47 .
17 Ni 9b 18 Ni 9b 2.47 .
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) = (12, 12, 4) 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-1215226
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