Material:

Zr(FeGe)6

ID:

MMD-2438

Explore database:

Compounds with the same formula: Zr(FeGe)6 (1 entry found)
Compounds with the same elements: Zr-Fe-Ge (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

hexagonal

Space group number

191

Hermann-Mauguin

P6/mmm

Hall

-P 6 2

Point group

6/mmm

Structure data:

Normalized formula

Zr(FeGe)6

The number of formula units per unit cell

1

The total number of atoms per unit cell

13

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.0619

b (Å)

5.0619

c (Å)

8.0756

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

179.198

Density (g/cm3)

7.989

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-255.5 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: Zr(FeGe)6

1 entry found

Compounds with the same elements: Zr-Fe-Ge

2 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-Ge system

No entries found

Binary compounds in Fe-Ge system

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.95 μB/cell

Averaged magnetic moment

0.84 μB/atom

Magnetic polarization, Js = μ0Ms

0.71 T (= 565.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.04 MJ/m3 (= 1.17 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.61

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 1a 0.000000 0.000000 0.000000 0.03 . .
2 Fe 6i 0.000000 0.500000 0.249636 1.89 . .
3 Fe 6i 0.000000 0.500000 0.750364 1.89 . .
4 Fe 6i 0.500000 0.000000 0.249636 1.89 . .
5 Fe 6i 0.500000 0.000000 0.750364 1.89 . .
6 Fe 6i 0.500000 0.500000 0.249636 1.89 . .
7 Fe 6i 0.500000 0.500000 0.750364 1.89 . .
8 Ge 2e 0.000000 0.000000 0.342500 -0.05 . .
9 Ge 2e 0.000000 0.000000 0.657500 -0.05 . .
10 Ge 2c 0.333333 0.666667 0.000000 -0.04 . .
11 Ge 2c 0.666667 0.333333 0.000000 -0.04 . .
12 Ge 2d 0.333333 0.666667 0.500000 -0.05 . .
13 Ge 2d 0.666667 0.333333 0.500000 -0.05 . .
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 1a 2 Fe 6i 3.24 .
1 Zr 1a 3 Fe 6i 3.24 .
1 Zr 1a 4 Fe 6i 3.24 .
1 Zr 1a 5 Fe 6i 3.24 .
1 Zr 1a 6 Fe 6i 3.24 .
1 Zr 1a 7 Fe 6i 3.24 .
1 Zr 1a 8 Ge 2e 2.77 .
1 Zr 1a 9 Ge 2e 2.77 .
1 Zr 1a 10 Ge 2c 2.92 .
1 Zr 1a 11 Ge 2c 2.92 .
1 Zr 1a 12 Ge 2d 4.98 .
1 Zr 1a 13 Ge 2d 4.98 .
2 Fe 6i 3 Fe 6i 4.03 .
2 Fe 6i 4 Fe 6i 2.53 .
2 Fe 6i 5 Fe 6i 4.76 .
2 Fe 6i 6 Fe 6i 2.53 .
2 Fe 6i 7 Fe 6i 4.76 .
2 Fe 6i 8 Ge 2e 2.64 .
2 Fe 6i 9 Ge 2e 4.15 .
2 Fe 6i 10 Ge 2c 2.49 .
2 Fe 6i 11 Ge 2c 2.49 .
2 Fe 6i 12 Ge 2d 2.49 .
2 Fe 6i 13 Ge 2d 2.49 .
3 Fe 6i 4 Fe 6i 4.76 .
3 Fe 6i 5 Fe 6i 2.53 .
3 Fe 6i 6 Fe 6i 4.76 .
3 Fe 6i 7 Fe 6i 2.53 .
3 Fe 6i 8 Ge 2e 4.15 .
3 Fe 6i 9 Ge 2e 2.64 .
3 Fe 6i 10 Ge 2c 2.49 .
3 Fe 6i 11 Ge 2c 2.49 .
3 Fe 6i 12 Ge 2d 2.49 .
3 Fe 6i 13 Ge 2d 2.49 .
4 Fe 6i 5 Fe 6i 4.03 .
4 Fe 6i 6 Fe 6i 2.53 .
4 Fe 6i 7 Fe 6i 4.76 .
4 Fe 6i 8 Ge 2e 2.64 .
4 Fe 6i 9 Ge 2e 4.15 .
4 Fe 6i 10 Ge 2c 2.49 .
4 Fe 6i 11 Ge 2c 2.49 .
4 Fe 6i 12 Ge 2d 2.49 .
4 Fe 6i 13 Ge 2d 2.49 .
5 Fe 6i 6 Fe 6i 4.76 .
5 Fe 6i 7 Fe 6i 2.53 .
5 Fe 6i 8 Ge 2e 4.15 .
5 Fe 6i 9 Ge 2e 2.64 .
5 Fe 6i 10 Ge 2c 2.49 .
5 Fe 6i 11 Ge 2c 2.49 .
5 Fe 6i 12 Ge 2d 2.49 .
5 Fe 6i 13 Ge 2d 2.49 .
6 Fe 6i 7 Fe 6i 4.03 .
6 Fe 6i 8 Ge 2e 2.64 .
6 Fe 6i 9 Ge 2e 4.15 .
6 Fe 6i 10 Ge 2c 2.49 .
6 Fe 6i 11 Ge 2c 2.49 .
6 Fe 6i 12 Ge 2d 2.49 .
6 Fe 6i 13 Ge 2d 2.49 .
7 Fe 6i 8 Ge 2e 4.15 .
7 Fe 6i 9 Ge 2e 2.64 .
7 Fe 6i 10 Ge 2c 2.49 .
7 Fe 6i 11 Ge 2c 2.49 .
7 Fe 6i 12 Ge 2d 2.49 .
7 Fe 6i 13 Ge 2d 2.49 .
8 Ge 2e 9 Ge 2e 2.54 .
8 Ge 2e 10 Ge 2c 4.02 .
8 Ge 2e 11 Ge 2c 4.02 .
8 Ge 2e 12 Ge 2d 3.19 .
8 Ge 2e 13 Ge 2d 3.19 .
9 Ge 2e 10 Ge 2c 4.02 .
9 Ge 2e 11 Ge 2c 4.02 .
9 Ge 2e 12 Ge 2d 3.19 .
9 Ge 2e 13 Ge 2d 3.19 .
10 Ge 2c 11 Ge 2c 2.92 .
10 Ge 2c 12 Ge 2d 4.04 .
10 Ge 2c 13 Ge 2d 4.98 .
11 Ge 2c 12 Ge 2d 4.98 .
11 Ge 2c 13 Ge 2d 4.04 .
12 Ge 2d 13 Ge 2d 2.92 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (14, 14, 8) 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-981356
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