Material:

Zr3(MnGa3)2

ID:

MMD-2827

Explore database:

Compounds with the same formula: Zr3(MnGa3)2 (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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Zr3(MnGa3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

5.4032

b (Å)

8.7547

c (Å)

7.7183

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

365.102

Density (g/cm3)

7.294

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-460.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr3(MnGa3)2

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

7.65 μB/cell

Averaged magnetic moment

0.35 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 4e 0.500000 0.152937 0.780694 -0.11 . .
2 Zr 4e 0.500000 0.152937 0.219306 -0.11 . .
3 Zr 4e 0.000000 0.847063 0.719306 -0.11 . .
4 Zr 4e 0.000000 0.847063 0.280694 -0.11 . .
5 Zr 2a 0.500000 0.719900 0.500000 -0.14 . .
6 Zr 2a 0.000000 0.280100 0.000000 -0.14 . .
7 Mn 4d 0.250000 0.500000 0.250000 2.25 . .
8 Mn 4d 0.250000 0.500000 0.750000 2.25 . .
9 Mn 4d 0.750000 0.500000 0.250000 2.25 . .
10 Mn 4d 0.750000 0.500000 0.750000 2.25 . .
11 Ga 4e 0.500000 0.763928 0.186942 -0.03 . .
12 Ga 4e 0.500000 0.763928 0.813058 -0.03 . .
13 Ga 4e 0.000000 0.236072 0.313058 -0.03 . .
14 Ga 4e 0.000000 0.236072 0.686942 -0.03 . .
15 Ga 2a 0.500000 0.367491 0.500000 -0.04 . .
16 Ga 2a 0.000000 0.632509 0.000000 -0.04 . .
17 Ga 2b 0.000000 0.563910 0.500000 -0.05 . .
18 Ga 2b 0.500000 0.436090 0.000000 -0.05 . .
19 Ga 4f 0.260321 0.043509 0.500000 0.01 . .
20 Ga 4f 0.739679 0.043509 0.500000 0.01 . .
21 Ga 4f 0.239679 0.956491 0.000000 0.01 . .
22 Ga 4f 0.760321 0.956491 0.000000 0.01 . .
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 4e 2 Zr 4e 3.39 .
1 Zr 4e 3 Zr 4e 3.83 .
1 Zr 4e 4 Zr 4e 5.42 .
1 Zr 4e 5 Zr 2a 4.37 .
1 Zr 4e 6 Zr 2a 3.38 .
1 Zr 4e 7 Mn 4d 4.92 .
1 Zr 4e 8 Mn 4d 3.33 .
1 Zr 4e 9 Mn 4d 4.92 .
1 Zr 4e 10 Mn 4d 3.33 .
1 Zr 4e 11 Ga 4e 4.63 .
1 Zr 4e 12 Ga 4e 3.41 .
1 Zr 4e 13 Ga 4e 4.57 .
1 Zr 4e 14 Ga 4e 2.89 .
1 Zr 4e 15 Ga 2a 2.87 .
1 Zr 4e 16 Ga 2a 5.27 .
1 Zr 4e 17 Ga 2b 4.99 .
1 Zr 4e 18 Ga 2b 3.00 .
1 Zr 4e 19 Ga 4f 2.70 .
1 Zr 4e 20 Ga 4f 2.70 .
1 Zr 4e 21 Ga 4f 2.79 .
1 Zr 4e 22 Ga 4f 2.79 .
2 Zr 4e 3 Zr 4e 5.42 .
2 Zr 4e 4 Zr 4e 3.83 .
2 Zr 4e 5 Zr 2a 4.37 .
2 Zr 4e 6 Zr 2a 3.38 .
2 Zr 4e 7 Mn 4d 3.33 .
2 Zr 4e 8 Mn 4d 4.92 .
2 Zr 4e 9 Mn 4d 3.33 .
2 Zr 4e 10 Mn 4d 4.92 .
2 Zr 4e 11 Ga 4e 3.41 .
2 Zr 4e 12 Ga 4e 4.63 .
2 Zr 4e 13 Ga 4e 2.89 .
2 Zr 4e 14 Ga 4e 4.57 .
2 Zr 4e 15 Ga 2a 2.87 .
2 Zr 4e 16 Ga 2a 5.27 .
2 Zr 4e 17 Ga 2b 4.99 .
2 Zr 4e 18 Ga 2b 3.00 .
2 Zr 4e 19 Ga 4f 2.70 .
2 Zr 4e 20 Ga 4f 2.70 .
2 Zr 4e 21 Ga 4f 2.79 .
2 Zr 4e 22 Ga 4f 2.79 .
3 Zr 4e 4 Zr 4e 3.39 .
3 Zr 4e 5 Zr 2a 3.38 .
3 Zr 4e 6 Zr 2a 4.37 .
3 Zr 4e 7 Mn 4d 4.92 .
3 Zr 4e 8 Mn 4d 3.33 .
3 Zr 4e 9 Mn 4d 4.92 .
3 Zr 4e 10 Mn 4d 3.33 .
3 Zr 4e 11 Ga 4e 4.57 .
3 Zr 4e 12 Ga 4e 2.89 .
3 Zr 4e 13 Ga 4e 4.63 .
3 Zr 4e 14 Ga 4e 3.41 .
3 Zr 4e 15 Ga 2a 5.27 .
3 Zr 4e 16 Ga 2a 2.87 .
3 Zr 4e 17 Ga 2b 3.00 .
3 Zr 4e 18 Ga 2b 4.99 .
3 Zr 4e 19 Ga 4f 2.79 .
3 Zr 4e 20 Ga 4f 2.79 .
3 Zr 4e 21 Ga 4f 2.70 .
3 Zr 4e 22 Ga 4f 2.70 .
4 Zr 4e 5 Zr 2a 3.38 .
4 Zr 4e 6 Zr 2a 4.37 .
4 Zr 4e 7 Mn 4d 3.33 .
4 Zr 4e 8 Mn 4d 4.92 .
4 Zr 4e 9 Mn 4d 3.33 .
4 Zr 4e 10 Mn 4d 4.92 .
4 Zr 4e 11 Ga 4e 2.89 .
4 Zr 4e 12 Ga 4e 4.57 .
4 Zr 4e 13 Ga 4e 3.41 .
4 Zr 4e 14 Ga 4e 4.63 .
4 Zr 4e 15 Ga 2a 5.27 .
4 Zr 4e 16 Ga 2a 2.87 .
4 Zr 4e 17 Ga 2b 3.00 .
4 Zr 4e 18 Ga 2b 4.99 .
4 Zr 4e 19 Ga 4f 2.79 .
4 Zr 4e 20 Ga 4f 2.79 .
4 Zr 4e 21 Ga 4f 2.70 .
4 Zr 4e 22 Ga 4f 2.70 .
5 Zr 2a 6 Zr 2a 6.08 .
5 Zr 2a 7 Mn 4d 3.04 .
5 Zr 2a 8 Mn 4d 3.04 .
5 Zr 2a 9 Mn 4d 3.04 .
5 Zr 2a 10 Mn 4d 3.04 .
5 Zr 2a 11 Ga 4e 2.45 .
5 Zr 2a 12 Ga 4e 2.45 .
5 Zr 2a 13 Ga 4e 5.23 .
5 Zr 2a 14 Ga 4e 5.23 .
5 Zr 2a 15 Ga 2a 3.09 .
5 Zr 2a 16 Ga 2a 4.77 .
5 Zr 2a 17 Ga 2b 3.03 .
5 Zr 2a 18 Ga 2b 4.59 .
5 Zr 2a 19 Ga 4f 3.12 .
5 Zr 2a 20 Ga 4f 3.12 .
5 Zr 2a 21 Ga 4f 4.60 .
5 Zr 2a 22 Ga 4f 4.60 .
6 Zr 2a 7 Mn 4d 3.04 .
6 Zr 2a 8 Mn 4d 3.04 .
6 Zr 2a 9 Mn 4d 3.04 .
6 Zr 2a 10 Mn 4d 3.04 .
6 Zr 2a 11 Ga 4e 5.23 .
6 Zr 2a 12 Ga 4e 5.23 .
6 Zr 2a 13 Ga 4e 2.45 .
6 Zr 2a 14 Ga 4e 2.45 .
6 Zr 2a 15 Ga 2a 4.77 .
6 Zr 2a 16 Ga 2a 3.09 .
6 Zr 2a 17 Ga 2b 4.59 .
6 Zr 2a 18 Ga 2b 3.03 .
6 Zr 2a 19 Ga 4f 4.60 .
6 Zr 2a 20 Ga 4f 4.60 .
6 Zr 2a 21 Ga 4f 3.12 .
6 Zr 2a 22 Ga 4f 3.12 .
7 Mn 4d 8 Mn 4d 3.86 .
7 Mn 4d 9 Mn 4d 2.70 .
7 Mn 4d 10 Mn 4d 4.71 .
7 Mn 4d 11 Ga 4e 2.72 .
7 Mn 4d 12 Ga 4e 4.31 .
7 Mn 4d 13 Ga 4e 2.72 .
7 Mn 4d 14 Ga 4e 4.31 .
7 Mn 4d 15 Ga 2a 2.63 .
7 Mn 4d 16 Ga 2a 2.63 .
7 Mn 4d 17 Ga 2b 2.42 .
7 Mn 4d 18 Ga 2b 2.42 .
7 Mn 4d 19 Ga 4f 4.44 .
7 Mn 4d 20 Ga 4f 5.17 .
7 Mn 4d 21 Ga 4f 4.44 .
7 Mn 4d 22 Ga 4f 5.17 .
8 Mn 4d 9 Mn 4d 4.71 .
8 Mn 4d 10 Mn 4d 2.70 .
8 Mn 4d 11 Ga 4e 4.31 .
8 Mn 4d 12 Ga 4e 2.72 .
8 Mn 4d 13 Ga 4e 4.31 .
8 Mn 4d 14 Ga 4e 2.72 .
8 Mn 4d 15 Ga 2a 2.63 .
8 Mn 4d 16 Ga 2a 2.63 .
8 Mn 4d 17 Ga 2b 2.42 .
8 Mn 4d 18 Ga 2b 2.42 .
8 Mn 4d 19 Ga 4f 4.44 .
8 Mn 4d 20 Ga 4f 5.17 .
8 Mn 4d 21 Ga 4f 4.44 .
8 Mn 4d 22 Ga 4f 5.17 .
9 Mn 4d 10 Mn 4d 3.86 .
9 Mn 4d 11 Ga 4e 2.72 .
9 Mn 4d 12 Ga 4e 4.31 .
9 Mn 4d 13 Ga 4e 2.72 .
9 Mn 4d 14 Ga 4e 4.31 .
9 Mn 4d 15 Ga 2a 2.63 .
9 Mn 4d 16 Ga 2a 2.63 .
9 Mn 4d 17 Ga 2b 2.42 .
9 Mn 4d 18 Ga 2b 2.42 .
9 Mn 4d 19 Ga 4f 5.17 .
9 Mn 4d 20 Ga 4f 4.44 .
9 Mn 4d 21 Ga 4f 5.17 .
9 Mn 4d 22 Ga 4f 4.44 .
10 Mn 4d 11 Ga 4e 4.31 .
10 Mn 4d 12 Ga 4e 2.72 .
10 Mn 4d 13 Ga 4e 4.31 .
10 Mn 4d 14 Ga 4e 2.72 .
10 Mn 4d 15 Ga 2a 2.63 .
10 Mn 4d 16 Ga 2a 2.63 .
10 Mn 4d 17 Ga 2b 2.42 .
10 Mn 4d 18 Ga 2b 2.42 .
10 Mn 4d 19 Ga 4f 5.17 .
10 Mn 4d 20 Ga 4f 4.44 .
10 Mn 4d 21 Ga 4f 5.17 .
10 Mn 4d 22 Ga 4f 4.44 .
11 Ga 4e 12 Ga 4e 2.89 .
11 Ga 4e 13 Ga 4e 5.03 .
11 Ga 4e 14 Ga 4e 6.27 .
11 Ga 4e 15 Ga 2a 4.23 .
11 Ga 4e 16 Ga 2a 3.27 .
11 Ga 4e 17 Ga 2b 4.03 .
11 Ga 4e 18 Ga 2b 3.21 .
11 Ga 4e 19 Ga 4f 3.68 .
11 Ga 4e 20 Ga 4f 3.68 .
11 Ga 4e 21 Ga 4f 2.63 .
11 Ga 4e 22 Ga 4f 2.63 .
12 Ga 4e 13 Ga 4e 6.27 .
12 Ga 4e 14 Ga 4e 5.03 .
12 Ga 4e 15 Ga 2a 4.23 .
12 Ga 4e 16 Ga 2a 3.27 .
12 Ga 4e 17 Ga 2b 4.03 .
12 Ga 4e 18 Ga 2b 3.21 .
12 Ga 4e 19 Ga 4f 3.68 .
12 Ga 4e 20 Ga 4f 3.68 .
12 Ga 4e 21 Ga 4f 2.63 .
12 Ga 4e 22 Ga 4f 2.63 .
13 Ga 4e 14 Ga 4e 2.89 .
13 Ga 4e 15 Ga 2a 3.27 .
13 Ga 4e 16 Ga 2a 4.23 .
13 Ga 4e 17 Ga 2b 3.21 .
13 Ga 4e 18 Ga 2b 4.03 .
13 Ga 4e 19 Ga 4f 2.63 .
13 Ga 4e 20 Ga 4f 2.63 .
13 Ga 4e 21 Ga 4f 3.68 .
13 Ga 4e 22 Ga 4f 3.68 .
14 Ga 4e 15 Ga 2a 3.27 .
14 Ga 4e 16 Ga 2a 4.23 .
14 Ga 4e 17 Ga 2b 3.21 .
14 Ga 4e 18 Ga 2b 4.03 .
14 Ga 4e 19 Ga 4f 2.63 .
14 Ga 4e 20 Ga 4f 2.63 .
14 Ga 4e 21 Ga 4f 3.68 .
14 Ga 4e 22 Ga 4f 3.68 .
15 Ga 2a 16 Ga 2a 5.25 .
15 Ga 2a 17 Ga 2b 3.20 .
15 Ga 2a 18 Ga 2b 3.91 .
15 Ga 2a 19 Ga 4f 3.12 .
15 Ga 2a 20 Ga 4f 3.12 .
15 Ga 2a 21 Ga 4f 5.46 .
15 Ga 2a 22 Ga 4f 5.46 .
16 Ga 2a 17 Ga 2b 3.91 .
16 Ga 2a 18 Ga 2b 3.20 .
16 Ga 2a 19 Ga 4f 5.46 .
16 Ga 2a 20 Ga 4f 5.46 .
16 Ga 2a 21 Ga 4f 3.12 .
16 Ga 2a 22 Ga 4f 3.12 .
17 Ga 2b 18 Ga 2b 4.84 .
17 Ga 2b 19 Ga 4f 4.43 .
17 Ga 2b 20 Ga 4f 4.43 .
17 Ga 2b 21 Ga 4f 5.33 .
17 Ga 2b 22 Ga 4f 5.33 .
18 Ga 2b 19 Ga 4f 5.33 .
18 Ga 2b 20 Ga 4f 5.33 .
18 Ga 2b 21 Ga 4f 4.43 .
18 Ga 2b 22 Ga 4f 4.43 .
19 Ga 4f 20 Ga 4f 2.59 .
19 Ga 4f 21 Ga 4f 3.94 .
19 Ga 4f 22 Ga 4f 4.77 .
20 Ga 4f 21 Ga 4f 4.77 .
20 Ga 4f 22 Ga 4f 3.94 .
21 Ga 4f 22 Ga 4f 2.59 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1191025
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: