Material:

NbAlCo4

ID:

MMD-1857

Explore database:

Compounds with the same formula: NbAlCo4 (1 entry found)
Compounds with the same elements: Nb-Al-Co (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

NbAlCo4

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)

4.7308

b (Å)

4.7308

c (Å)

7.6484

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

148.240

Density (g/cm3)

7.967

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-210.3 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: NbAlCo4

1 entry found

Compounds with the same elements: Nb-Al-Co

2 entries found

Binary compounds in Nb-Al system

No entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Al-Co system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.02 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.32 T (= 254.6 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 Nb 2d 0.333333 0.666667 0.914569 -0.12 . .
2 Nb 2d 0.666667 0.333333 0.085431 -0.12 . .
3 Al 2d 0.666667 0.333333 0.448457 -0.01 . .
4 Al 2d 0.333333 0.666667 0.551543 -0.01 . .
5 Co 1b 0.000000 0.000000 0.500000 1.03 . .
6 Co 1a 0.000000 0.000000 0.000000 0.25 . .
7 Co 6i 0.661142 0.830571 0.252317 0.55 . .
8 Co 6i 0.169429 0.830571 0.252317 0.55 . .
9 Co 6i 0.169429 0.338858 0.252317 0.55 . .
10 Co 6i 0.338858 0.169429 0.747683 0.55 . .
11 Co 6i 0.830571 0.169429 0.747683 0.55 . .
12 Co 6i 0.830571 0.661142 0.747683 0.55 . .
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 2d 2 Nb 2d 3.03 .
1 Nb 2d 3 Al 2d 4.49 .
1 Nb 2d 4 Al 2d 2.78 .
1 Nb 2d 5 Co 1b 4.18 .
1 Nb 2d 6 Co 1a 2.81 .
1 Nb 2d 7 Co 6i 2.91 .
1 Nb 2d 8 Co 6i 2.91 .
1 Nb 2d 9 Co 6i 2.91 .
1 Nb 2d 10 Co 6i 2.69 .
1 Nb 2d 11 Co 6i 2.69 .
1 Nb 2d 12 Co 6i 2.69 .
2 Nb 2d 3 Al 2d 2.78 .
2 Nb 2d 4 Al 2d 4.49 .
2 Nb 2d 5 Co 1b 4.18 .
2 Nb 2d 6 Co 1a 2.81 .
2 Nb 2d 7 Co 6i 2.69 .
2 Nb 2d 8 Co 6i 2.69 .
2 Nb 2d 9 Co 6i 2.69 .
2 Nb 2d 10 Co 6i 2.91 .
2 Nb 2d 11 Co 6i 2.91 .
2 Nb 2d 12 Co 6i 2.91 .
3 Al 2d 4 Al 2d 2.84 .
3 Al 2d 5 Co 1b 2.76 .
3 Al 2d 6 Co 1a 4.38 .
3 Al 2d 7 Co 6i 2.80 .
3 Al 2d 8 Co 6i 2.80 .
3 Al 2d 9 Co 6i 2.80 .
3 Al 2d 10 Co 6i 2.65 .
3 Al 2d 11 Co 6i 2.65 .
3 Al 2d 12 Co 6i 2.65 .
4 Al 2d 5 Co 1b 2.76 .
4 Al 2d 6 Co 1a 4.38 .
4 Al 2d 7 Co 6i 2.65 .
4 Al 2d 8 Co 6i 2.65 .
4 Al 2d 9 Co 6i 2.65 .
4 Al 2d 10 Co 6i 2.80 .
4 Al 2d 11 Co 6i 2.80 .
4 Al 2d 12 Co 6i 2.80 .
5 Co 1b 6 Co 1a 3.82 .
5 Co 1b 7 Co 6i 2.35 .
5 Co 1b 8 Co 6i 2.35 .
5 Co 1b 9 Co 6i 2.35 .
5 Co 1b 10 Co 6i 2.35 .
5 Co 1b 11 Co 6i 2.35 .
5 Co 1b 12 Co 6i 2.35 .
6 Co 1a 7 Co 6i 2.38 .
6 Co 1a 8 Co 6i 2.38 .
6 Co 1a 9 Co 6i 2.38 .
6 Co 1a 10 Co 6i 2.38 .
6 Co 1a 11 Co 6i 2.38 .
6 Co 1a 12 Co 6i 2.38 .
7 Co 6i 8 Co 6i 2.33 .
7 Co 6i 9 Co 6i 2.33 .
7 Co 6i 10 Co 6i 4.66 .
7 Co 6i 11 Co 6i 4.04 .
7 Co 6i 12 Co 6i 4.04 .
8 Co 6i 9 Co 6i 2.33 .
8 Co 6i 10 Co 6i 4.04 .
8 Co 6i 11 Co 6i 4.66 .
8 Co 6i 12 Co 6i 4.04 .
9 Co 6i 10 Co 6i 4.04 .
9 Co 6i 11 Co 6i 4.04 .
9 Co 6i 12 Co 6i 4.66 .
10 Co 6i 11 Co 6i 2.33 .
10 Co 6i 12 Co 6i 2.33 .
11 Co 6i 12 Co 6i 2.33 .
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-1220480
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