Material:

Zr3(V2Fe)2

ID:

MMD-2184

Explore database:

Compounds with the same formula: Zr3(V2Fe)2 (1 entry found)
Compounds with the same elements: Zr-V-Fe (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr3(V2Fe)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

5.0643

b (Å)

5.1514

c (Å)

12.5621

α (deg.)

89.210

β (deg.)

88.633

γ (deg.)

60.599

Volume (Å3)

285.432

Density (g/cm3)

6.855

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-167.5 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: Zr3(V2Fe)2

1 entry found

Compounds with the same elements: Zr-V-Fe

2 entries found

Binary compounds in Zr-V system

No entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in V-Fe system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.83 μB/cell

Averaged magnetic moment

0.05 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 2i 0.662849 0.666194 0.705300 -0.03 . .
2 Zr 2i 0.996544 0.000594 0.379459 -0.09 . .
3 Zr 2i 0.331609 0.331521 0.042406 -0.00 . .
4 Zr 2i 0.668391 0.668479 0.957594 -0.00 . .
5 Zr 2i 0.003456 0.999406 0.620541 -0.09 . .
6 Zr 2i 0.337151 0.333806 0.294700 -0.03 . .
7 V 2i 0.832622 0.334405 0.168071 0.02 . .
8 V 2i 0.167378 0.665595 0.831929 0.02 . .
9 V 2i 0.662647 0.673099 0.338034 -0.17 . .
10 V 2i 0.000000 0.000000 0.000000 -0.02 . .
11 V 1a 0.337353 0.326901 0.661966 -0.17 . .
12 V 1g -0.000000 0.500000 0.500000 -0.33 . .
13 V 2i 0.334477 0.831830 0.167341 0.01 . .
14 V 2i 0.665523 0.168170 0.832659 0.01 . .
15 Fe 1h 0.500000 0.500000 0.500000 1.01 . .
16 Fe 2i 0.834111 0.832795 0.167737 0.03 . .
17 Fe 2i 0.165889 0.167205 0.832263 0.03 . .
18 Fe 1f 0.500000 0.000000 0.500000 1.05 . .
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 2i 2 Zr 2i 4.99 .
1 Zr 2i 3 Zr 2i 5.10 .
1 Zr 2i 4 Zr 2i 3.17 .
1 Zr 2i 5 Zr 2i 3.12 .
1 Zr 2i 6 Zr 2i 5.90 .
1 Zr 2i 7 V 2i 6.00 .
1 Zr 2i 8 V 2i 2.94 .
1 Zr 2i 9 V 2i 4.61 .
1 Zr 2i 10 V 2i 4.67 .
1 Zr 2i 11 V 1a 2.99 .
1 Zr 2i 12 V 1g 2.95 .
1 Zr 2i 13 V 2i 5.96 .
1 Zr 2i 14 V 2i 3.00 .
1 Zr 2i 15 Fe 1h 2.99 .
1 Zr 2i 16 Fe 2i 6.03 .
1 Zr 2i 17 Fe 2i 3.01 .
1 Zr 2i 18 Fe 1f 2.98 .
2 Zr 2i 3 Zr 2i 5.10 .
2 Zr 2i 4 Zr 2i 6.02 .
2 Zr 2i 5 Zr 2i 3.03 .
2 Zr 2i 6 Zr 2i 3.12 .
2 Zr 2i 7 V 2i 3.05 .
2 Zr 2i 8 V 2i 5.88 .
2 Zr 2i 9 V 2i 2.97 .
2 Zr 2i 10 V 2i 4.77 .
2 Zr 2i 11 V 1a 4.54 .
2 Zr 2i 12 V 1g 2.97 .
2 Zr 2i 13 V 2i 3.03 .
2 Zr 2i 14 V 2i 5.85 .
2 Zr 2i 15 Fe 1h 2.97 .
2 Zr 2i 16 Fe 2i 3.06 .
2 Zr 2i 17 Fe 2i 5.91 .
2 Zr 2i 18 Fe 1f 2.91 .
3 Zr 2i 4 Zr 2i 3.13 .
3 Zr 2i 5 Zr 2i 6.02 .
3 Zr 2i 6 Zr 2i 3.17 .
3 Zr 2i 7 V 2i 2.94 .
3 Zr 2i 8 V 2i 3.04 .
3 Zr 2i 9 V 2i 4.70 .
3 Zr 2i 10 V 2i 2.98 .
3 Zr 2i 11 V 1a 4.78 .
3 Zr 2i 12 V 1g 5.90 .
3 Zr 2i 13 V 2i 2.99 .
3 Zr 2i 14 V 2i 2.99 .
3 Zr 2i 15 Fe 1h 5.97 .
3 Zr 2i 16 Fe 2i 3.00 .
3 Zr 2i 17 Fe 2i 3.04 .
3 Zr 2i 18 Fe 1f 5.93 .
4 Zr 2i 5 Zr 2i 5.10 .
4 Zr 2i 6 Zr 2i 5.10 .
4 Zr 2i 7 V 2i 3.04 .
4 Zr 2i 8 V 2i 2.94 .
4 Zr 2i 9 V 2i 4.78 .
4 Zr 2i 10 V 2i 2.98 .
4 Zr 2i 11 V 1a 4.70 .
4 Zr 2i 12 V 1g 5.90 .
4 Zr 2i 13 V 2i 2.99 .
4 Zr 2i 14 V 2i 2.99 .
4 Zr 2i 15 Fe 1h 5.97 .
4 Zr 2i 16 Fe 2i 3.04 .
4 Zr 2i 17 Fe 2i 3.00 .
4 Zr 2i 18 Fe 1f 5.93 .
5 Zr 2i 6 Zr 2i 4.99 .
5 Zr 2i 7 V 2i 5.88 .
5 Zr 2i 8 V 2i 3.05 .
5 Zr 2i 9 V 2i 4.54 .
5 Zr 2i 10 V 2i 4.77 .
5 Zr 2i 11 V 1a 2.97 .
5 Zr 2i 12 V 1g 2.97 .
5 Zr 2i 13 V 2i 5.85 .
5 Zr 2i 14 V 2i 3.03 .
5 Zr 2i 15 Fe 1h 2.97 .
5 Zr 2i 16 Fe 2i 5.91 .
5 Zr 2i 17 Fe 2i 3.06 .
5 Zr 2i 18 Fe 1f 2.91 .
6 Zr 2i 7 V 2i 2.94 .
6 Zr 2i 8 V 2i 6.00 .
6 Zr 2i 9 V 2i 2.99 .
6 Zr 2i 10 V 2i 4.67 .
6 Zr 2i 11 V 1a 4.61 .
6 Zr 2i 12 V 1g 2.95 .
6 Zr 2i 13 V 2i 3.00 .
6 Zr 2i 14 V 2i 5.96 .
6 Zr 2i 15 Fe 1h 2.99 .
6 Zr 2i 16 Fe 2i 3.01 .
6 Zr 2i 17 Fe 2i 6.03 .
6 Zr 2i 18 Fe 1f 2.98 .
7 V 2i 8 V 2i 5.09 .
7 V 2i 9 V 2i 2.62 .
7 V 2i 10 V 2i 2.59 .
7 V 2i 11 V 1a 6.64 .
7 V 2i 12 V 1g 4.45 .
7 V 2i 13 V 2i 2.57 .
7 V 2i 14 V 2i 4.49 .
7 V 2i 15 Fe 1h 4.39 .
7 V 2i 16 Fe 2i 2.57 .
7 V 2i 17 Fe 2i 4.44 .
7 V 2i 18 Fe 1f 5.05 .
8 V 2i 9 V 2i 6.64 .
8 V 2i 10 V 2i 2.59 .
8 V 2i 11 V 1a 2.62 .
8 V 2i 12 V 1g 4.45 .
8 V 2i 13 V 2i 4.49 .
8 V 2i 14 V 2i 2.57 .
8 V 2i 15 Fe 1h 4.39 .
8 V 2i 16 Fe 2i 4.44 .
8 V 2i 17 Fe 2i 2.57 .
8 V 2i 18 Fe 1f 5.05 .
9 V 2i 10 V 2i 5.11 .
9 V 2i 11 V 1a 4.98 .
9 V 2i 12 V 1g 2.54 .
9 V 2i 13 V 2i 2.61 .
9 V 2i 14 V 2i 6.70 .
9 V 2i 15 Fe 1h 2.49 .
9 V 2i 16 Fe 2i 2.56 .
9 V 2i 17 Fe 2i 6.69 .
9 V 2i 18 Fe 1f 2.51 .
10 V 2i 11 V 1a 5.11 .
10 V 2i 12 V 1g 6.76 .
10 V 2i 13 V 2i 2.59 .
10 V 2i 14 V 2i 2.59 .
10 V 2i 15 Fe 1h 6.77 .
10 V 2i 16 Fe 2i 2.54 .
10 V 2i 17 Fe 2i 2.54 .
10 V 2i 18 Fe 1f 6.72 .
11 V 1a 12 V 1g 2.54 .
11 V 1a 13 V 2i 6.70 .
11 V 1a 14 V 2i 2.61 .
11 V 1a 15 Fe 1h 2.49 .
11 V 1a 16 Fe 2i 6.69 .
11 V 1a 17 Fe 2i 2.56 .
11 V 1a 18 Fe 1f 2.51 .
12 V 1g 13 V 2i 5.06 .
12 V 1g 14 V 2i 5.06 .
12 V 1g 15 Fe 1h 2.53 .
12 V 1g 16 Fe 2i 4.43 .
12 V 1g 17 Fe 2i 4.43 .
12 V 1g 18 Fe 1f 2.58 .
13 V 2i 14 V 2i 5.08 .
13 V 2i 15 Fe 1h 4.43 .
13 V 2i 16 Fe 2i 2.53 .
13 V 2i 17 Fe 2i 4.47 .
13 V 2i 18 Fe 1f 4.46 .
14 V 2i 15 Fe 1h 4.43 .
14 V 2i 16 Fe 2i 4.47 .
14 V 2i 17 Fe 2i 2.53 .
14 V 2i 18 Fe 1f 4.46 .
15 Fe 1h 16 Fe 2i 5.05 .
15 Fe 1h 17 Fe 2i 5.05 .
15 Fe 1h 18 Fe 1f 2.58 .
16 Fe 2i 17 Fe 2i 5.08 .
16 Fe 2i 18 Fe 1f 4.40 .
17 Fe 2i 18 Fe 1f 4.40 .
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-1215874
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