Material:

ZrNbFe4

ID:

MMD-2163

Explore database:

Compounds with the same formula: ZrNbFe4 (2 entries found)
Compounds with the same elements: Zr-Nb-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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

ZrNbFe4

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.9244

b (Å)

4.9244

c (Å)

8.0465

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

168.984

Density (g/cm3)

8.009

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-201.9 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: ZrNbFe4

2 entries found

Compounds with the same elements: Zr-Nb-Fe

2 entries found

Binary compounds in Zr-Nb system

No entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Nb-Fe system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.93 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

0.82 T (= 652.5 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 2d 0.666667 0.333333 0.933420 -0.34 . .
2 Zr 2d 0.333333 0.666667 0.066580 -0.34 . .
3 Nb 2d 0.333333 0.666667 0.444235 -0.34 . .
4 Nb 2d 0.666667 0.333333 0.555765 -0.34 . .
5 Fe 1b 0.000000 0.000000 0.500000 1.73 . .
6 Fe 1a 0.000000 0.000000 0.000000 1.89 . .
7 Fe 6i 0.832115 0.167885 0.255404 1.77 . .
8 Fe 6i 0.832115 0.664230 0.255404 1.77 . .
9 Fe 6i 0.335770 0.167885 0.255404 1.77 . .
10 Fe 6i 0.167885 0.832115 0.744596 1.77 . .
11 Fe 6i 0.167885 0.335770 0.744596 1.77 . .
12 Fe 6i 0.664230 0.832115 0.744596 1.77 . .
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 2d 2 Zr 2d 3.04 .
1 Zr 2d 3 Nb 2d 4.86 .
1 Zr 2d 4 Nb 2d 3.04 .
1 Zr 2d 5 Fe 1b 4.50 .
1 Zr 2d 6 Fe 1a 2.89 .
1 Zr 2d 7 Fe 6i 2.95 .
1 Zr 2d 8 Fe 6i 2.95 .
1 Zr 2d 9 Fe 6i 2.95 .
1 Zr 2d 10 Fe 6i 2.89 .
1 Zr 2d 11 Fe 6i 2.89 .
1 Zr 2d 12 Fe 6i 2.89 .
2 Zr 2d 3 Nb 2d 3.04 .
2 Zr 2d 4 Nb 2d 4.86 .
2 Zr 2d 5 Fe 1b 4.50 .
2 Zr 2d 6 Fe 1a 2.89 .
2 Zr 2d 7 Fe 6i 2.89 .
2 Zr 2d 8 Fe 6i 2.89 .
2 Zr 2d 9 Fe 6i 2.89 .
2 Zr 2d 10 Fe 6i 2.95 .
2 Zr 2d 11 Fe 6i 2.95 .
2 Zr 2d 12 Fe 6i 2.95 .
3 Nb 2d 4 Nb 2d 2.98 .
3 Nb 2d 5 Fe 1b 2.88 .
3 Nb 2d 6 Fe 1a 4.57 .
3 Nb 2d 7 Fe 6i 2.89 .
3 Nb 2d 8 Fe 6i 2.89 .
3 Nb 2d 9 Fe 6i 2.89 .
3 Nb 2d 10 Fe 6i 2.80 .
3 Nb 2d 11 Fe 6i 2.80 .
3 Nb 2d 12 Fe 6i 2.80 .
4 Nb 2d 5 Fe 1b 2.88 .
4 Nb 2d 6 Fe 1a 4.57 .
4 Nb 2d 7 Fe 6i 2.80 .
4 Nb 2d 8 Fe 6i 2.80 .
4 Nb 2d 9 Fe 6i 2.80 .
4 Nb 2d 10 Fe 6i 2.89 .
4 Nb 2d 11 Fe 6i 2.89 .
4 Nb 2d 12 Fe 6i 2.89 .
5 Fe 1b 6 Fe 1a 4.02 .
5 Fe 1b 7 Fe 6i 2.43 .
5 Fe 1b 8 Fe 6i 2.43 .
5 Fe 1b 9 Fe 6i 2.43 .
5 Fe 1b 10 Fe 6i 2.43 .
5 Fe 1b 11 Fe 6i 2.43 .
5 Fe 1b 12 Fe 6i 2.43 .
6 Fe 1a 7 Fe 6i 2.50 .
6 Fe 1a 8 Fe 6i 2.50 .
6 Fe 1a 9 Fe 6i 2.50 .
6 Fe 1a 10 Fe 6i 2.50 .
6 Fe 1a 11 Fe 6i 2.50 .
6 Fe 1a 12 Fe 6i 2.50 .
7 Fe 6i 8 Fe 6i 2.44 .
7 Fe 6i 9 Fe 6i 2.44 .
7 Fe 6i 10 Fe 6i 4.85 .
7 Fe 6i 11 Fe 6i 4.19 .
7 Fe 6i 12 Fe 6i 4.19 .
8 Fe 6i 9 Fe 6i 2.44 .
8 Fe 6i 10 Fe 6i 4.19 .
8 Fe 6i 11 Fe 6i 4.85 .
8 Fe 6i 12 Fe 6i 4.19 .
9 Fe 6i 10 Fe 6i 4.19 .
9 Fe 6i 11 Fe 6i 4.19 .
9 Fe 6i 12 Fe 6i 4.85 .
10 Fe 6i 11 Fe 6i 2.44 .
10 Fe 6i 12 Fe 6i 2.44 .
11 Fe 6i 12 Fe 6i 2.44 .
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) = (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-1215290
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