Material:

Nb2FeCo3

ID:

MMD-2546

Explore database:

Compounds with the same formula: Nb2FeCo3 (1 entry found)
Compounds with the same elements: Nb-Fe-Co (10 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

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Nb2FeCo3

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

3

Structure search

MP

Lattice parameters:

a (Å)

4.8020

b (Å)

4.8020

c (Å)

7.6806

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

153.379

Density (g/cm3)

9.061

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-177.8 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: Nb2FeCo3

1 entry found

Compounds with the same elements: Nb-Fe-Co

10 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Fe-Co system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.95 μB/cell

Averaged magnetic moment

0.41 μB/atom

Magnetic polarization, Js = μ0Ms

0.38 T (= 302.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.15 MJ/m3 (= -1.10 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

3.21

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 4f 0.333333 0.666667 0.436259 -0.13 . .
2 Nb 4f 0.666667 0.333333 0.563741 -0.13 . .
3 Nb 4f 0.666667 0.333333 0.936259 -0.13 . .
4 Nb 4f 0.333333 0.666667 0.063741 -0.13 . .
5 Fe 2a 0.000000 0.000000 0.500000 1.69 . .
6 Fe 2a 0.000000 0.000000 0.000000 1.69 . .
7 Co 6h 0.830747 0.169253 0.250000 0.41 . .
8 Co 6h 0.830747 0.661494 0.250000 0.41 . .
9 Co 6h 0.338506 0.169253 0.250000 0.41 . .
10 Co 6h 0.169253 0.830747 0.750000 0.41 . .
11 Co 6h 0.169253 0.338506 0.750000 0.41 . .
12 Co 6h 0.661494 0.830747 0.750000 0.41 . .
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 Nb 4f 2 Nb 4f 2.94 .
1 Nb 4f 3 Nb 4f 4.74 .
1 Nb 4f 4 Nb 4f 2.86 .
1 Nb 4f 5 Fe 2a 2.82 .
1 Nb 4f 6 Fe 2a 4.35 .
1 Nb 4f 7 Co 6h 2.79 .
1 Nb 4f 8 Co 6h 2.79 .
1 Nb 4f 9 Co 6h 2.79 .
1 Nb 4f 10 Co 6h 2.77 .
1 Nb 4f 11 Co 6h 2.77 .
1 Nb 4f 12 Co 6h 2.77 .
2 Nb 4f 3 Nb 4f 2.86 .
2 Nb 4f 4 Nb 4f 4.74 .
2 Nb 4f 5 Fe 2a 2.82 .
2 Nb 4f 6 Fe 2a 4.35 .
2 Nb 4f 7 Co 6h 2.77 .
2 Nb 4f 8 Co 6h 2.77 .
2 Nb 4f 9 Co 6h 2.77 .
2 Nb 4f 10 Co 6h 2.79 .
2 Nb 4f 11 Co 6h 2.79 .
2 Nb 4f 12 Co 6h 2.79 .
3 Nb 4f 4 Nb 4f 2.94 .
3 Nb 4f 5 Fe 2a 4.35 .
3 Nb 4f 6 Fe 2a 2.82 .
3 Nb 4f 7 Co 6h 2.77 .
3 Nb 4f 8 Co 6h 2.77 .
3 Nb 4f 9 Co 6h 2.77 .
3 Nb 4f 10 Co 6h 2.79 .
3 Nb 4f 11 Co 6h 2.79 .
3 Nb 4f 12 Co 6h 2.79 .
4 Nb 4f 5 Fe 2a 4.35 .
4 Nb 4f 6 Fe 2a 2.82 .
4 Nb 4f 7 Co 6h 2.79 .
4 Nb 4f 8 Co 6h 2.79 .
4 Nb 4f 9 Co 6h 2.79 .
4 Nb 4f 10 Co 6h 2.77 .
4 Nb 4f 11 Co 6h 2.77 .
4 Nb 4f 12 Co 6h 2.77 .
5 Fe 2a 6 Fe 2a 3.84 .
5 Fe 2a 7 Co 6h 2.38 .
5 Fe 2a 8 Co 6h 2.38 .
5 Fe 2a 9 Co 6h 2.38 .
5 Fe 2a 10 Co 6h 2.38 .
5 Fe 2a 11 Co 6h 2.38 .
5 Fe 2a 12 Co 6h 2.38 .
6 Fe 2a 7 Co 6h 2.38 .
6 Fe 2a 8 Co 6h 2.38 .
6 Fe 2a 9 Co 6h 2.38 .
6 Fe 2a 10 Co 6h 2.38 .
6 Fe 2a 11 Co 6h 2.38 .
6 Fe 2a 12 Co 6h 2.38 .
7 Co 6h 8 Co 6h 2.36 .
7 Co 6h 9 Co 6h 2.36 .
7 Co 6h 10 Co 6h 4.72 .
7 Co 6h 11 Co 6h 4.09 .
7 Co 6h 12 Co 6h 4.09 .
8 Co 6h 9 Co 6h 2.36 .
8 Co 6h 10 Co 6h 4.09 .
8 Co 6h 11 Co 6h 4.72 .
8 Co 6h 12 Co 6h 4.09 .
9 Co 6h 10 Co 6h 4.09 .
9 Co 6h 11 Co 6h 4.09 .
9 Co 6h 12 Co 6h 4.72 .
10 Co 6h 11 Co 6h 2.36 .
10 Co 6h 12 Co 6h 2.36 .
11 Co 6h 12 Co 6h 2.36 .
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) = (16, 16, 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-1220766
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