Material:

ZrMnGa

ID:

MMD-2861

Explore database:

Compounds with the same formula: ZrMnGa (1 entry found)
Compounds with the same elements: Zr-Mn-Ga (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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrMnGa

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

8.4610

b (Å)

5.1396

c (Å)

8.7889

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

382.195

Density (g/cm3)

7.504

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-354.8 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: ZrMnGa

1 entry found

Compounds with the same elements: Zr-Mn-Ga

2 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-Ga system

No entries found

Binary compounds in Mn-Ga system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.10 μB/cell

Averaged magnetic moment

0.17 μB/atom

Magnetic polarization, Js = μ0Ms

0.13 T (= 103.5 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 Zr 4c 0.000000 0.665413 0.192175 -0.06 . .
2 Zr 4c 0.000000 0.329589 0.323783 -0.04 . .
3 Zr 4c 0.000000 0.329589 0.676217 -0.04 . .
4 Zr 4c 0.000000 0.665413 0.807825 -0.06 . .
5 Zr 4c 0.500000 0.165413 0.192175 -0.06 . .
6 Zr 4c 0.500000 0.829589 0.323783 -0.04 . .
7 Zr 4c 0.500000 0.829589 0.676217 -0.04 . .
8 Zr 4c 0.500000 0.165413 0.807825 -0.06 . .
9 Mn 2a 0.000000 0.164736 0.000000 2.30 . .
10 Mn 2a 0.780089 0.594981 0.500000 -0.23 . .
11 Mn 4e 0.219911 0.594981 0.500000 -0.23 . .
12 Mn 4e 0.000000 0.824688 0.500000 0.39 . .
13 Mn 4e 0.500000 0.664736 0.000000 2.30 . .
14 Mn 4e 0.280089 0.094981 0.500000 -0.23 . .
15 Mn 2b 0.719911 0.094981 0.500000 -0.23 . .
16 Mn 2b 0.500000 0.324688 0.500000 0.38 . .
17 Ga 4c 0.000000 0.005449 0.267334 -0.01 . .
18 Ga 4c 0.000000 0.005449 0.732666 -0.01 . .
19 Ga 4c 0.243574 0.410584 0.000000 -0.02 . .
20 Ga 4c 0.756426 0.410584 0.000000 -0.02 . .
21 Ga 4d 0.500000 0.505449 0.267334 -0.01 . .
22 Ga 4d 0.500000 0.505449 0.732666 -0.01 . .
23 Ga 4d 0.743574 0.910584 0.000000 -0.02 . .
24 Ga 4d 0.256426 0.910584 0.000000 -0.02 . .
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 4c 2 Zr 4c 2.08 .
1 Zr 4c 3 Zr 4c 4.59 .
1 Zr 4c 4 Zr 4c 3.38 .
1 Zr 4c 5 Zr 4c 4.95 .
1 Zr 4c 6 Zr 4c 4.47 .
1 Zr 4c 7 Zr 4c 6.06 .
1 Zr 4c 8 Zr 4c 5.99 .
1 Zr 4c 9 Mn 2a 3.07 .
1 Zr 4c 10 Mn 2a 3.30 .
1 Zr 4c 11 Mn 4e 3.30 .
1 Zr 4c 12 Mn 4e 2.83 .
1 Zr 4c 13 Mn 4e 4.56 .
1 Zr 4c 14 Mn 4e 4.22 .
1 Zr 4c 15 Mn 2b 4.22 .
1 Zr 4c 16 Mn 2b 5.32 .
1 Zr 4c 17 Ga 4c 1.87 .
1 Zr 4c 18 Ga 4c 4.40 .
1 Zr 4c 19 Ga 4c 2.97 .
1 Zr 4c 20 Ga 4c 2.97 .
1 Zr 4c 21 Ga 4d 4.36 .
1 Zr 4c 22 Ga 4d 5.91 .
1 Zr 4c 23 Ga 4d 3.02 .
1 Zr 4c 24 Ga 4d 3.02 .
2 Zr 4c 3 Zr 4c 3.10 .
2 Zr 4c 4 Zr 4c 4.59 .
2 Zr 4c 5 Zr 4c 4.47 .
2 Zr 4c 6 Zr 4c 4.95 .
2 Zr 4c 7 Zr 4c 5.84 .
2 Zr 4c 8 Zr 4c 6.06 .
2 Zr 4c 9 Mn 2a 2.97 .
2 Zr 4c 10 Mn 2a 2.78 .
2 Zr 4c 11 Mn 4e 2.78 .
2 Zr 4c 12 Mn 4e 2.98 .
2 Zr 4c 13 Mn 4e 5.38 .
2 Zr 4c 14 Mn 4e 3.08 .
2 Zr 4c 15 Mn 2b 3.08 .
2 Zr 4c 16 Mn 2b 4.51 .
2 Zr 4c 17 Ga 4c 1.74 .
2 Zr 4c 18 Ga 4c 3.96 .
2 Zr 4c 19 Ga 4c 3.54 .
2 Zr 4c 20 Ga 4c 3.54 .
2 Zr 4c 21 Ga 4d 4.35 .
2 Zr 4c 22 Ga 4d 5.62 .
2 Zr 4c 23 Ga 4d 4.18 .
2 Zr 4c 24 Ga 4d 4.18 .
3 Zr 4c 4 Zr 4c 2.08 .
3 Zr 4c 5 Zr 4c 6.06 .
3 Zr 4c 6 Zr 4c 5.84 .
3 Zr 4c 7 Zr 4c 4.95 .
3 Zr 4c 8 Zr 4c 4.47 .
3 Zr 4c 9 Mn 2a 2.97 .
3 Zr 4c 10 Mn 2a 2.78 .
3 Zr 4c 11 Mn 4e 2.78 .
3 Zr 4c 12 Mn 4e 2.98 .
3 Zr 4c 13 Mn 4e 5.38 .
3 Zr 4c 14 Mn 4e 3.08 .
3 Zr 4c 15 Mn 2b 3.08 .
3 Zr 4c 16 Mn 2b 4.51 .
3 Zr 4c 17 Ga 4c 3.96 .
3 Zr 4c 18 Ga 4c 1.74 .
3 Zr 4c 19 Ga 4c 3.54 .
3 Zr 4c 20 Ga 4c 3.54 .
3 Zr 4c 21 Ga 4d 5.62 .
3 Zr 4c 22 Ga 4d 4.35 .
3 Zr 4c 23 Ga 4d 4.18 .
3 Zr 4c 24 Ga 4d 4.18 .
4 Zr 4c 5 Zr 4c 5.99 .
4 Zr 4c 6 Zr 4c 6.06 .
4 Zr 4c 7 Zr 4c 4.47 .
4 Zr 4c 8 Zr 4c 4.95 .
4 Zr 4c 9 Mn 2a 3.07 .
4 Zr 4c 10 Mn 2a 3.30 .
4 Zr 4c 11 Mn 4e 3.30 .
4 Zr 4c 12 Mn 4e 2.83 .
4 Zr 4c 13 Mn 4e 4.56 .
4 Zr 4c 14 Mn 4e 4.22 .
4 Zr 4c 15 Mn 2b 4.22 .
4 Zr 4c 16 Mn 2b 5.32 .
4 Zr 4c 17 Ga 4c 4.40 .
4 Zr 4c 18 Ga 4c 1.87 .
4 Zr 4c 19 Ga 4c 2.97 .
4 Zr 4c 20 Ga 4c 2.97 .
4 Zr 4c 21 Ga 4d 5.91 .
4 Zr 4c 22 Ga 4d 4.36 .
4 Zr 4c 23 Ga 4d 3.02 .
4 Zr 4c 24 Ga 4d 3.02 .
5 Zr 4c 6 Zr 4c 2.08 .
5 Zr 4c 7 Zr 4c 4.59 .
5 Zr 4c 8 Zr 4c 3.38 .
5 Zr 4c 9 Mn 2a 4.56 .
5 Zr 4c 10 Mn 2a 4.22 .
5 Zr 4c 11 Mn 4e 4.22 .
5 Zr 4c 12 Mn 4e 5.32 .
5 Zr 4c 13 Mn 4e 3.07 .
5 Zr 4c 14 Mn 4e 3.30 .
5 Zr 4c 15 Mn 2b 3.30 .
5 Zr 4c 16 Mn 2b 2.83 .
5 Zr 4c 17 Ga 4c 4.36 .
5 Zr 4c 18 Ga 4c 5.91 .
5 Zr 4c 19 Ga 4c 3.02 .
5 Zr 4c 20 Ga 4c 3.02 .
5 Zr 4c 21 Ga 4d 1.87 .
5 Zr 4c 22 Ga 4d 4.40 .
5 Zr 4c 23 Ga 4d 2.97 .
5 Zr 4c 24 Ga 4d 2.97 .
6 Zr 4c 7 Zr 4c 3.10 .
6 Zr 4c 8 Zr 4c 4.59 .
6 Zr 4c 9 Mn 2a 5.38 .
6 Zr 4c 10 Mn 2a 3.08 .
6 Zr 4c 11 Mn 4e 3.08 .
6 Zr 4c 12 Mn 4e 4.51 .
6 Zr 4c 13 Mn 4e 2.97 .
6 Zr 4c 14 Mn 4e 2.78 .
6 Zr 4c 15 Mn 2b 2.78 .
6 Zr 4c 16 Mn 2b 2.98 .
6 Zr 4c 17 Ga 4c 4.35 .
6 Zr 4c 18 Ga 4c 5.62 .
6 Zr 4c 19 Ga 4c 4.18 .
6 Zr 4c 20 Ga 4c 4.18 .
6 Zr 4c 21 Ga 4d 1.74 .
6 Zr 4c 22 Ga 4d 3.96 .
6 Zr 4c 23 Ga 4d 3.54 .
6 Zr 4c 24 Ga 4d 3.54 .
7 Zr 4c 8 Zr 4c 2.08 .
7 Zr 4c 9 Mn 2a 5.38 .
7 Zr 4c 10 Mn 2a 3.08 .
7 Zr 4c 11 Mn 4e 3.08 .
7 Zr 4c 12 Mn 4e 4.51 .
7 Zr 4c 13 Mn 4e 2.97 .
7 Zr 4c 14 Mn 4e 2.78 .
7 Zr 4c 15 Mn 2b 2.78 .
7 Zr 4c 16 Mn 2b 2.98 .
7 Zr 4c 17 Ga 4c 5.62 .
7 Zr 4c 18 Ga 4c 4.35 .
7 Zr 4c 19 Ga 4c 4.18 .
7 Zr 4c 20 Ga 4c 4.18 .
7 Zr 4c 21 Ga 4d 3.96 .
7 Zr 4c 22 Ga 4d 1.74 .
7 Zr 4c 23 Ga 4d 3.54 .
7 Zr 4c 24 Ga 4d 3.54 .
8 Zr 4c 9 Mn 2a 4.56 .
8 Zr 4c 10 Mn 2a 4.22 .
8 Zr 4c 11 Mn 4e 4.22 .
8 Zr 4c 12 Mn 4e 5.32 .
8 Zr 4c 13 Mn 4e 3.07 .
8 Zr 4c 14 Mn 4e 3.30 .
8 Zr 4c 15 Mn 2b 3.30 .
8 Zr 4c 16 Mn 2b 2.83 .
8 Zr 4c 17 Ga 4c 5.91 .
8 Zr 4c 18 Ga 4c 4.36 .
8 Zr 4c 19 Ga 4c 3.02 .
8 Zr 4c 20 Ga 4c 3.02 .
8 Zr 4c 21 Ga 4d 4.40 .
8 Zr 4c 22 Ga 4d 1.87 .
8 Zr 4c 23 Ga 4d 2.97 .
8 Zr 4c 24 Ga 4d 2.97 .
9 Mn 2a 10 Mn 2a 5.26 .
9 Mn 2a 11 Mn 4e 5.26 .
9 Mn 2a 12 Mn 4e 4.73 .
9 Mn 2a 13 Mn 4e 4.95 .
9 Mn 2a 14 Mn 4e 5.01 .
9 Mn 2a 15 Mn 2b 5.01 .
9 Mn 2a 16 Mn 2b 6.16 .
9 Mn 2a 17 Ga 4c 2.49 .
9 Mn 2a 18 Ga 4c 2.49 .
9 Mn 2a 19 Ga 4c 2.42 .
9 Mn 2a 20 Ga 4c 2.42 .
9 Mn 2a 21 Ga 4d 5.15 .
9 Mn 2a 22 Ga 4d 5.15 .
9 Mn 2a 23 Ga 4d 2.53 .
9 Mn 2a 24 Ga 4d 2.53 .
10 Mn 2a 11 Mn 4e 3.72 .
10 Mn 2a 12 Mn 4e 2.20 .
10 Mn 2a 13 Mn 4e 5.01 .
10 Mn 2a 14 Mn 4e 4.95 .
10 Mn 2a 15 Mn 2b 2.62 .
10 Mn 2a 16 Mn 2b 2.75 .
10 Mn 2a 17 Ga 4c 3.48 .
10 Mn 2a 18 Ga 4c 3.48 .
10 Mn 2a 19 Ga 4c 5.97 .
10 Mn 2a 20 Ga 4c 4.50 .
10 Mn 2a 21 Ga 4d 3.16 .
10 Mn 2a 22 Ga 4d 3.16 .
10 Mn 2a 23 Ga 4d 4.69 .
10 Mn 2a 24 Ga 4d 6.18 .
11 Mn 4e 12 Mn 4e 2.20 .
11 Mn 4e 13 Mn 4e 5.01 .
11 Mn 4e 14 Mn 4e 2.62 .
11 Mn 4e 15 Mn 2b 4.95 .
11 Mn 4e 16 Mn 2b 2.75 .
11 Mn 4e 17 Ga 4c 3.48 .
11 Mn 4e 18 Ga 4c 3.48 .
11 Mn 4e 19 Ga 4c 4.50 .
11 Mn 4e 20 Ga 4c 5.97 .
11 Mn 4e 21 Ga 4d 3.16 .
11 Mn 4e 22 Ga 4d 3.16 .
11 Mn 4e 23 Ga 4d 6.18 .
11 Mn 4e 24 Ga 4d 4.69 .
12 Mn 4e 13 Mn 4e 6.16 .
12 Mn 4e 14 Mn 4e 2.75 .
12 Mn 4e 15 Mn 2b 2.75 .
12 Mn 4e 16 Mn 2b 4.95 .
12 Mn 4e 17 Ga 4c 2.25 .
12 Mn 4e 18 Ga 4c 2.25 .
12 Mn 4e 19 Ga 4c 5.30 .
12 Mn 4e 20 Ga 4c 5.30 .
12 Mn 4e 21 Ga 4d 4.98 .
12 Mn 4e 22 Ga 4d 4.98 .
12 Mn 4e 23 Ga 4d 4.92 .
12 Mn 4e 24 Ga 4d 4.92 .
13 Mn 4e 14 Mn 4e 5.26 .
13 Mn 4e 15 Mn 2b 5.26 .
13 Mn 4e 16 Mn 2b 4.73 .
13 Mn 4e 17 Ga 4c 5.15 .
13 Mn 4e 18 Ga 4c 5.15 .
13 Mn 4e 19 Ga 4c 2.53 .
13 Mn 4e 20 Ga 4c 2.53 .
13 Mn 4e 21 Ga 4d 2.49 .
13 Mn 4e 22 Ga 4d 2.49 .
13 Mn 4e 23 Ga 4d 2.42 .
13 Mn 4e 24 Ga 4d 2.42 .
14 Mn 4e 15 Mn 2b 3.72 .
14 Mn 4e 16 Mn 2b 2.20 .
14 Mn 4e 17 Ga 4c 3.16 .
14 Mn 4e 18 Ga 4c 3.16 .
14 Mn 4e 19 Ga 4c 4.69 .
14 Mn 4e 20 Ga 4c 6.18 .
14 Mn 4e 21 Ga 4d 3.48 .
14 Mn 4e 22 Ga 4d 3.48 .
14 Mn 4e 23 Ga 4d 5.97 .
14 Mn 4e 24 Ga 4d 4.50 .
15 Mn 2b 16 Mn 2b 2.20 .
15 Mn 2b 17 Ga 4c 3.16 .
15 Mn 2b 18 Ga 4c 3.16 .
15 Mn 2b 19 Ga 4c 6.18 .
15 Mn 2b 20 Ga 4c 4.69 .
15 Mn 2b 21 Ga 4d 3.48 .
15 Mn 2b 22 Ga 4d 3.48 .
15 Mn 2b 23 Ga 4d 4.50 .
15 Mn 2b 24 Ga 4d 5.97 .
16 Mn 2b 17 Ga 4c 4.98 .
16 Mn 2b 18 Ga 4c 4.98 .
16 Mn 2b 19 Ga 4c 4.92 .
16 Mn 2b 20 Ga 4c 4.92 .
16 Mn 2b 21 Ga 4d 2.25 .
16 Mn 2b 22 Ga 4d 2.25 .
16 Mn 2b 23 Ga 4d 5.30 .
16 Mn 2b 24 Ga 4d 5.30 .
17 Ga 4c 18 Ga 4c 4.09 .
17 Ga 4c 19 Ga 4c 3.76 .
17 Ga 4c 20 Ga 4c 3.76 .
17 Ga 4c 21 Ga 4d 4.95 .
17 Ga 4c 22 Ga 4d 6.42 .
17 Ga 4c 23 Ga 4d 3.24 .
17 Ga 4c 24 Ga 4d 3.24 .
18 Ga 4c 19 Ga 4c 3.76 .
18 Ga 4c 20 Ga 4c 3.76 .
18 Ga 4c 21 Ga 4d 6.42 .
18 Ga 4c 22 Ga 4d 4.95 .
18 Ga 4c 23 Ga 4d 3.24 .
18 Ga 4c 24 Ga 4d 3.24 .
19 Ga 4c 20 Ga 4c 4.12 .
19 Ga 4c 21 Ga 4d 3.24 .
19 Ga 4c 22 Ga 4d 3.24 .
19 Ga 4c 23 Ga 4d 4.95 .
19 Ga 4c 24 Ga 4d 2.57 .
20 Ga 4c 21 Ga 4d 3.24 .
20 Ga 4c 22 Ga 4d 3.24 .
20 Ga 4c 23 Ga 4d 2.57 .
20 Ga 4c 24 Ga 4d 4.95 .
21 Ga 4d 22 Ga 4d 4.09 .
21 Ga 4d 23 Ga 4d 3.76 .
21 Ga 4d 24 Ga 4d 3.76 .
22 Ga 4d 23 Ga 4d 3.76 .
22 Ga 4d 24 Ga 4d 3.76 .
23 Ga 4d 24 Ga 4d 4.12 .
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-1216045
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