Material:

TiCuNi2

ID:

MMD-3110

Explore database:

Compounds with the same formula: TiCuNi2 (2 entries found)
Compounds with the same elements: Ti-Cu-Ni (6 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

orthorhombic

Space group number

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

TiCuNi2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.2304

b (Å)

5.1798

c (Å)

4.4245

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

96.950

Density (g/cm3)

7.838

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-338.5 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: TiCuNi2

2 entries found

Compounds with the same elements: Ti-Cu-Ni

6 entries found

Binary compounds in Ti-Cu system

No entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Cu-Ni system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 2a 0.500000 0.667224 0.500000 -0.00 . .
2 Ti 2a 0.000000 0.332776 0.000000 -0.00 . .
3 Cu 2b 0.000000 0.312008 0.500000 -0.00 . .
4 Cu 2b 0.500000 0.687992 0.000000 -0.00 . .
5 Ni 4e 0.500000 0.171476 0.749271 0.00 . .
6 Ni 4e 0.500000 0.171476 0.250729 0.00 . .
7 Ni 4e 0.000000 0.828524 0.750729 0.00 . .
8 Ni 4e 0.000000 0.828524 0.249271 0.00 . .
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 2a 2 Ti 2a 3.52 .
1 Ti 2a 3 Cu 2b 2.80 .
1 Ti 2a 4 Cu 2b 2.21 .
1 Ti 2a 5 Ni 4e 2.79 .
1 Ti 2a 6 Ni 4e 2.79 .
1 Ti 2a 7 Ni 4e 2.53 .
1 Ti 2a 8 Ni 4e 2.53 .
2 Ti 2a 3 Cu 2b 2.21 .
2 Ti 2a 4 Cu 2b 2.80 .
2 Ti 2a 5 Ni 4e 2.53 .
2 Ti 2a 6 Ni 4e 2.53 .
2 Ti 2a 7 Ni 4e 2.79 .
2 Ti 2a 8 Ni 4e 2.79 .
3 Cu 2b 4 Cu 2b 3.63 .
3 Cu 2b 5 Ni 4e 2.49 .
3 Cu 2b 6 Ni 4e 2.49 .
3 Cu 2b 7 Ni 4e 2.74 .
3 Cu 2b 8 Ni 4e 2.74 .
4 Cu 2b 5 Ni 4e 2.74 .
4 Cu 2b 6 Ni 4e 2.74 .
4 Cu 2b 7 Ni 4e 2.49 .
4 Cu 2b 8 Ni 4e 2.49 .
5 Ni 4e 6 Ni 4e 2.21 .
5 Ni 4e 7 Ni 4e 2.76 .
5 Ni 4e 8 Ni 4e 3.54 .
6 Ni 4e 7 Ni 4e 3.54 .
6 Ni 4e 8 Ni 4e 2.76 .
7 Ni 4e 8 Ni 4e 2.21 .
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-1079193
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