Material:

TiNiGe

ID:

MMD-3368

Explore database:

Compounds with the same formula: TiNiGe (1 entry found)
Compounds with the same elements: Ti-Ni-Ge (3 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

TiNiGe

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.2556

b (Å)

3.7472

c (Å)

7.1666

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

167.994

Density (g/cm3)

7.085

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-675.5 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: TiNiGe

1 entry found

Compounds with the same elements: Ti-Ni-Ge

3 entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Ti-Ge system

No entries found

Binary compounds in Ni-Ge system

12 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 4c 0.750000 0.473812 0.313699 0.00 . .
2 Ti 4c 0.250000 0.526188 0.686301 0.00 . .
3 Ti 4c 0.250000 0.026188 0.813699 0.00 . .
4 Ti 4c 0.750000 0.973812 0.186301 0.00 . .
5 Ni 4c 0.750000 0.861437 0.559452 0.00 . .
6 Ni 4c 0.750000 0.361437 0.940548 0.00 . .
7 Ni 4c 0.250000 0.138563 0.440548 0.00 . .
8 Ni 4c 0.250000 0.638563 0.059452 0.00 . .
9 Ge 4c 0.750000 0.243181 0.621606 -0.00 . .
10 Ge 4c 0.250000 0.756819 0.378394 -0.00 . .
11 Ge 4c 0.750000 0.743181 0.878394 -0.00 . .
12 Ge 4c 0.250000 0.256819 0.121606 -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 4c 2 Ti 4c 4.12 .
1 Ti 4c 3 Ti 4c 5.04 .
1 Ti 4c 4 Ti 4c 2.08 .
1 Ti 4c 5 Ni 4c 2.28 .
1 Ti 4c 6 Ni 4c 2.71 .
1 Ti 4c 7 Ni 4c 3.49 .
1 Ti 4c 8 Ni 4c 3.67 .
1 Ti 4c 9 Ge 4c 2.37 .
1 Ti 4c 10 Ge 4c 3.34 .
1 Ti 4c 11 Ge 4c 3.28 .
1 Ti 4c 12 Ge 4c 3.51 .
2 Ti 4c 3 Ti 4c 2.08 .
2 Ti 4c 4 Ti 4c 5.04 .
2 Ti 4c 5 Ni 4c 3.49 .
2 Ti 4c 6 Ni 4c 3.67 .
2 Ti 4c 7 Ni 4c 2.28 .
2 Ti 4c 8 Ni 4c 2.71 .
2 Ti 4c 9 Ge 4c 3.34 .
2 Ti 4c 10 Ge 4c 2.37 .
2 Ti 4c 11 Ge 4c 3.51 .
2 Ti 4c 12 Ge 4c 3.28 .
3 Ti 4c 4 Ti 4c 4.12 .
3 Ti 4c 5 Ni 4c 3.67 .
3 Ti 4c 6 Ni 4c 3.49 .
3 Ti 4c 7 Ni 4c 2.71 .
3 Ti 4c 8 Ni 4c 2.28 .
3 Ti 4c 9 Ge 4c 3.51 .
3 Ti 4c 10 Ge 4c 3.28 .
3 Ti 4c 11 Ge 4c 3.34 .
3 Ti 4c 12 Ge 4c 2.37 .
4 Ti 4c 5 Ni 4c 2.71 .
4 Ti 4c 6 Ni 4c 2.28 .
4 Ti 4c 7 Ni 4c 3.67 .
4 Ti 4c 8 Ni 4c 3.49 .
4 Ti 4c 9 Ge 4c 3.28 .
4 Ti 4c 10 Ge 4c 3.51 .
4 Ti 4c 11 Ge 4c 2.37 .
4 Ti 4c 12 Ge 4c 3.34 .
5 Ni 4c 6 Ni 4c 3.31 .
5 Ni 4c 7 Ni 4c 3.40 .
5 Ni 4c 8 Ni 4c 4.83 .
5 Ni 4c 9 Ge 4c 1.50 .
5 Ni 4c 10 Ge 4c 3.41 .
5 Ni 4c 11 Ge 4c 2.33 .
5 Ni 4c 12 Ge 4c 4.67 .
6 Ni 4c 7 Ni 4c 4.83 .
6 Ni 4c 8 Ni 4c 3.40 .
6 Ni 4c 9 Ge 4c 2.33 .
6 Ni 4c 10 Ge 4c 4.67 .
6 Ni 4c 11 Ge 4c 1.50 .
6 Ni 4c 12 Ge 4c 3.41 .
7 Ni 4c 8 Ni 4c 3.31 .
7 Ni 4c 9 Ge 4c 3.41 .
7 Ni 4c 10 Ge 4c 1.50 .
7 Ni 4c 11 Ge 4c 4.67 .
7 Ni 4c 12 Ge 4c 2.33 .
8 Ni 4c 9 Ge 4c 4.67 .
8 Ni 4c 10 Ge 4c 2.33 .
8 Ni 4c 11 Ge 4c 3.41 .
8 Ni 4c 12 Ge 4c 1.50 .
9 Ge 4c 10 Ge 4c 4.02 .
9 Ge 4c 11 Ge 4c 2.63 .
9 Ge 4c 12 Ge 4c 4.76 .
10 Ge 4c 11 Ge 4c 4.76 .
10 Ge 4c 12 Ge 4c 2.63 .
11 Ge 4c 12 Ge 4c 4.02 .
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-16356
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