Material:

Ti2CoNi

ID:

MMD-2541

Explore database:

Compounds with the same formula: Ti2CoNi (2 entries 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

Ti2CoNi

The number of formula units per unit cell

1

The total number of atoms per unit cell

4

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.9894

b (Å)

2.9894

c (Å)

5.9810

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

53.450

Density (g/cm3)

6.629

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-369.7 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: Ti2CoNi

2 entries 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

0.77 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.17 T (= 135.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.05 MJ/m3 (= 0.35 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

7.42

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 0.248179 -0.03 . .
2 Ti 2h 0.500000 0.500000 0.751821 -0.03 . .
3 Co 1a 0.000000 0.000000 0.000000 0.88 . .
4 Ni 1b 0.000000 0.000000 0.500000 0.01 . .
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 2.97 .
1 Ti 2h 3 Co 1a 2.58 .
1 Ti 2h 4 Ni 1b 2.60 .
2 Ti 2h 3 Co 1a 2.58 .
2 Ti 2h 4 Ni 1b 2.60 .
3 Co 1a 4 Ni 1b 2.99 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (22, 22, 10) 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-1217078
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: