Material:

Ti8Cu3Ni

ID:

MMD-3244

Explore database:

Compounds with the same formula: Ti8Cu3Ni (1 entry 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Ti8Cu3Ni

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

2.9425

b (Å)

2.9425

c (Å)

21.0611

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

182.354

Density (g/cm3)

5.758

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-164.9 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: Ti8Cu3Ni

1 entry 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 2h 0.500000 0.500000 0.076594 0.00 . .
2 Ti 2h 0.000000 0.000000 0.331011 0.00 . .
3 Ti 2g 0.500000 0.500000 0.581090 0.00 . .
4 Ti 2g 0.000000 0.000000 0.833496 -0.00 . .
5 Ti 2h 0.000000 0.000000 0.166504 -0.00 . .
6 Ti 2h 0.500000 0.500000 0.418910 0.00 . .
7 Ti 2g 0.000000 0.000000 0.668989 0.00 . .
8 Ti 2g 0.500000 0.500000 0.923406 0.00 . .
9 Cu 2h 0.500000 0.500000 0.249722 -0.00 . .
10 Cu 2h 0.000000 0.000000 0.500000 -0.00 . .
11 Cu 1b 0.500000 0.500000 0.750278 -0.00 . .
12 Ni 1a 0.000000 0.000000 0.000000 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 2h 2 Ti 2h 5.75 .
1 Ti 2h 3 Ti 2g 10.44 .
1 Ti 2h 4 Ti 2g 5.53 .
1 Ti 2h 5 Ti 2h 2.81 .
1 Ti 2h 6 Ti 2h 7.21 .
1 Ti 2h 7 Ti 2g 8.83 .
1 Ti 2h 8 Ti 2g 3.23 .
1 Ti 2h 9 Cu 2h 3.65 .
1 Ti 2h 10 Cu 2h 9.16 .
1 Ti 2h 11 Cu 1b 6.87 .
1 Ti 2h 12 Ni 1a 2.63 .
2 Ti 2h 3 Ti 2g 5.66 .
2 Ti 2h 4 Ti 2g 10.48 .
2 Ti 2h 5 Ti 2h 3.46 .
2 Ti 2h 6 Ti 2h 2.79 .
2 Ti 2h 7 Ti 2g 7.12 .
2 Ti 2h 8 Ti 2g 8.83 .
2 Ti 2h 9 Cu 2h 2.69 .
2 Ti 2h 10 Cu 2h 3.56 .
2 Ti 2h 11 Cu 1b 9.07 .
2 Ti 2h 12 Ni 1a 6.97 .
3 Ti 2g 4 Ti 2g 5.71 .
3 Ti 2g 5 Ti 2h 8.98 .
3 Ti 2g 6 Ti 2h 3.42 .
3 Ti 2g 7 Ti 2g 2.79 .
3 Ti 2g 8 Ti 2g 7.21 .
3 Ti 2g 9 Cu 2h 6.98 .
3 Ti 2g 10 Cu 2h 2.69 .
3 Ti 2g 11 Cu 1b 3.56 .
3 Ti 2g 12 Ni 1a 9.06 .
4 Ti 2g 5 Ti 2h 7.01 .
4 Ti 2g 6 Ti 2h 8.98 .
4 Ti 2g 7 Ti 2g 3.46 .
4 Ti 2g 8 Ti 2g 2.81 .
4 Ti 2g 9 Cu 2h 9.01 .
4 Ti 2g 10 Cu 2h 7.02 .
4 Ti 2g 11 Cu 1b 2.72 .
4 Ti 2g 12 Ni 1a 3.51 .
5 Ti 2h 6 Ti 2h 5.71 .
5 Ti 2h 7 Ti 2g 10.48 .
5 Ti 2h 8 Ti 2g 5.53 .
5 Ti 2h 9 Cu 2h 2.72 .
5 Ti 2h 10 Cu 2h 7.02 .
5 Ti 2h 11 Cu 1b 9.01 .
5 Ti 2h 12 Ni 1a 3.51 .
6 Ti 2h 7 Ti 2g 5.66 .
6 Ti 2h 8 Ti 2g 10.44 .
6 Ti 2h 9 Cu 2h 3.56 .
6 Ti 2h 10 Cu 2h 2.69 .
6 Ti 2h 11 Cu 1b 6.98 .
6 Ti 2h 12 Ni 1a 9.06 .
7 Ti 2g 8 Ti 2g 5.75 .
7 Ti 2g 9 Cu 2h 9.07 .
7 Ti 2g 10 Cu 2h 3.56 .
7 Ti 2g 11 Cu 1b 2.69 .
7 Ti 2g 12 Ni 1a 6.97 .
8 Ti 2g 9 Cu 2h 6.87 .
8 Ti 2g 10 Cu 2h 9.16 .
8 Ti 2g 11 Cu 1b 3.65 .
8 Ti 2g 12 Ni 1a 2.63 .
9 Cu 2h 10 Cu 2h 5.67 .
9 Cu 2h 11 Cu 1b 10.52 .
9 Cu 2h 12 Ni 1a 5.66 .
10 Cu 2h 11 Cu 1b 5.67 .
10 Cu 2h 12 Ni 1a 10.53 .
11 Cu 1b 12 Ni 1a 5.66 .
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) = (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-1217065
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: