Material:

TiCr2

ID:

MMD-3686

Explore database:

Compounds with the same formula: TiCr2 (3 entries found)
Compounds with the same elements: Ti-Cr (4 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

TiCr2

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)

4.8837

b (Å)

4.8837

c (Å)

7.8275

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

161.677

Density (g/cm3)

6.239

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-98.2 meV/atom

Formation energy above hull

17.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: TiCr2

3 entries found

Compounds with the same elements: Ti-Cr

4 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 4f 0.333333 0.666667 0.439369 -0.00 . .
2 Ti 4f 0.666667 0.333333 0.939369 -0.00 . .
3 Ti 4f 0.666667 0.333333 0.560631 -0.00 . .
4 Ti 4f 0.333333 0.666667 0.060631 -0.00 . .
5 Cr 6h 0.659769 0.829885 0.750000 0.00 . .
6 Cr 6h 0.340231 0.170115 0.250000 0.00 . .
7 Cr 6h 0.829885 0.170115 0.250000 0.00 . .
8 Cr 6h 0.170115 0.340231 0.750000 0.00 . .
9 Cr 6h 0.170115 0.829885 0.750000 0.00 . .
10 Cr 6h 0.829885 0.659769 0.250000 0.00 . .
11 Cr 2a 0.000000 0.000000 0.500000 -0.00 . .
12 Cr 2a 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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ti 4f 2 Ti 4f 4.82 .
1 Ti 4f 3 Ti 4f 2.98 .
1 Ti 4f 4 Ti 4f 2.96 .
1 Ti 4f 5 Cr 6h 2.80 .
1 Ti 4f 6 Cr 6h 2.86 .
1 Ti 4f 7 Cr 6h 2.86 .
1 Ti 4f 8 Cr 6h 2.80 .
1 Ti 4f 9 Cr 6h 2.80 .
1 Ti 4f 10 Cr 6h 2.86 .
1 Ti 4f 11 Cr 2a 2.86 .
1 Ti 4f 12 Cr 2a 4.45 .
2 Ti 4f 3 Ti 4f 2.96 .
2 Ti 4f 4 Ti 4f 2.98 .
2 Ti 4f 5 Cr 6h 2.86 .
2 Ti 4f 6 Cr 6h 2.80 .
2 Ti 4f 7 Cr 6h 2.80 .
2 Ti 4f 8 Cr 6h 2.86 .
2 Ti 4f 9 Cr 6h 2.86 .
2 Ti 4f 10 Cr 6h 2.80 .
2 Ti 4f 11 Cr 2a 4.45 .
2 Ti 4f 12 Cr 2a 2.86 .
3 Ti 4f 4 Ti 4f 4.82 .
3 Ti 4f 5 Cr 6h 2.86 .
3 Ti 4f 6 Cr 6h 2.80 .
3 Ti 4f 7 Cr 6h 2.80 .
3 Ti 4f 8 Cr 6h 2.86 .
3 Ti 4f 9 Cr 6h 2.86 .
3 Ti 4f 10 Cr 6h 2.80 .
3 Ti 4f 11 Cr 2a 2.86 .
3 Ti 4f 12 Cr 2a 4.45 .
4 Ti 4f 5 Cr 6h 2.80 .
4 Ti 4f 6 Cr 6h 2.86 .
4 Ti 4f 7 Cr 6h 2.86 .
4 Ti 4f 8 Cr 6h 2.80 .
4 Ti 4f 9 Cr 6h 2.80 .
4 Ti 4f 10 Cr 6h 2.86 .
4 Ti 4f 11 Cr 2a 4.45 .
4 Ti 4f 12 Cr 2a 2.86 .
5 Cr 6h 6 Cr 6h 4.81 .
5 Cr 6h 7 Cr 6h 4.17 .
5 Cr 6h 8 Cr 6h 2.39 .
5 Cr 6h 9 Cr 6h 2.39 .
5 Cr 6h 10 Cr 6h 4.17 .
5 Cr 6h 11 Cr 2a 2.43 .
5 Cr 6h 12 Cr 2a 2.43 .
6 Cr 6h 7 Cr 6h 2.39 .
6 Cr 6h 8 Cr 6h 4.17 .
6 Cr 6h 9 Cr 6h 4.17 .
6 Cr 6h 10 Cr 6h 2.39 .
6 Cr 6h 11 Cr 2a 2.43 .
6 Cr 6h 12 Cr 2a 2.43 .
7 Cr 6h 8 Cr 6h 4.17 .
7 Cr 6h 9 Cr 6h 4.81 .
7 Cr 6h 10 Cr 6h 2.39 .
7 Cr 6h 11 Cr 2a 2.43 .
7 Cr 6h 12 Cr 2a 2.43 .
8 Cr 6h 9 Cr 6h 2.39 .
8 Cr 6h 10 Cr 6h 4.81 .
8 Cr 6h 11 Cr 2a 2.43 .
8 Cr 6h 12 Cr 2a 2.43 .
9 Cr 6h 10 Cr 6h 4.17 .
9 Cr 6h 11 Cr 2a 2.43 .
9 Cr 6h 12 Cr 2a 2.43 .
10 Cr 6h 11 Cr 2a 2.43 .
10 Cr 6h 12 Cr 2a 2.43 .
11 Cr 2a 12 Cr 2a 3.91 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1589


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