Material:

Ti4Co5Ni

ID:

MMD-2543

Explore database:

Compounds with the same formula: Ti4Co5Ni (1 entry found)
Compounds with the same elements: Ti-Co-Ni (5 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Ti4Co5Ni

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.0301

b (Å)

3.0301

c (Å)

13.9458

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

128.046

Density (g/cm3)

7.065

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-294.3 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: Ti4Co5Ni

1 entry found

Compounds with the same elements: Ti-Co-Ni

5 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Co-Ni system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.20 μB/cell

Averaged magnetic moment

0.32 μB/atom

Magnetic polarization, Js = μ0Ms

0.29 T (= 230.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.20 MJ/m3 (= -0.16 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.71

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 2h 0.500000 0.500000 0.183687 -0.17 . .
2 Ti 2h 0.500000 0.500000 0.394831 -0.07 . .
3 Ti 2h 0.500000 0.500000 0.605169 -0.07 . .
4 Ti 2h 0.500000 0.500000 0.816313 -0.17 . .
5 Co 2g 0.000000 0.000000 0.906529 0.76 . .
6 Co 2g 0.000000 0.000000 0.093471 0.76 . .
7 Co 2g 0.000000 0.000000 0.295318 0.73 . .
8 Co 2g 0.000000 0.000000 0.500000 0.86 . .
9 Co 1b 0.000000 0.000000 0.704682 0.73 . .
10 Ni 1c 0.500000 0.500000 0.000000 0.30 . .
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 Ti 2h 2 Ti 2h 2.94 .
1 Ti 2h 3 Ti 2h 5.88 .
1 Ti 2h 4 Ti 2h 5.12 .
1 Ti 2h 5 Co 2g 4.42 .
1 Ti 2h 6 Co 2g 2.48 .
1 Ti 2h 7 Co 2g 2.65 .
1 Ti 2h 8 Co 2g 4.90 .
1 Ti 2h 9 Co 1b 7.02 .
1 Ti 2h 10 Ni 1c 2.56 .
2 Ti 2h 3 Ti 2h 2.93 .
2 Ti 2h 4 Ti 2h 5.88 .
2 Ti 2h 5 Co 2g 7.14 .
2 Ti 2h 6 Co 2g 4.72 .
2 Ti 2h 7 Co 2g 2.55 .
2 Ti 2h 8 Co 2g 2.60 .
2 Ti 2h 9 Co 1b 4.82 .
2 Ti 2h 10 Ni 1c 5.51 .
3 Ti 2h 4 Ti 2h 2.94 .
3 Ti 2h 5 Co 2g 4.72 .
3 Ti 2h 6 Co 2g 7.14 .
3 Ti 2h 7 Co 2g 4.82 .
3 Ti 2h 8 Co 2g 2.60 .
3 Ti 2h 9 Co 1b 2.55 .
3 Ti 2h 10 Ni 1c 5.51 .
4 Ti 2h 5 Co 2g 2.48 .
4 Ti 2h 6 Co 2g 4.42 .
4 Ti 2h 7 Co 2g 7.02 .
4 Ti 2h 8 Co 2g 4.90 .
4 Ti 2h 9 Co 1b 2.65 .
4 Ti 2h 10 Ni 1c 2.56 .
5 Co 2g 6 Co 2g 2.61 .
5 Co 2g 7 Co 2g 5.42 .
5 Co 2g 8 Co 2g 5.67 .
5 Co 2g 9 Co 1b 2.81 .
5 Co 2g 10 Ni 1c 2.51 .
6 Co 2g 7 Co 2g 2.81 .
6 Co 2g 8 Co 2g 5.67 .
6 Co 2g 9 Co 1b 5.42 .
6 Co 2g 10 Ni 1c 2.51 .
7 Co 2g 8 Co 2g 2.85 .
7 Co 2g 9 Co 1b 5.71 .
7 Co 2g 10 Ni 1c 4.64 .
8 Co 2g 9 Co 1b 2.85 .
8 Co 2g 10 Ni 1c 7.29 .
9 Co 1b 10 Ni 1c 4.64 .
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) = (20, 20, 4) 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-1217224
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