Material:

TiMnCr

ID:

MMD-2865

Explore database:

Compounds with the same formula: TiMnCr (1 entry found)
Compounds with the same elements: Ti-Mn-Cr (1 entry 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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

TiMnCr

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.8286

b (Å)

4.8050

c (Å)

8.3398

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

313.712

Density (g/cm3)

6.555

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-194.5 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: TiMnCr

1 entry found

Compounds with the same elements: Ti-Mn-Cr

1 entry found

Binary compounds in Ti-Mn system

2 entries found

Binary compounds in Ti-Cr system

4 entries found

Binary compounds in Mn-Cr system

1 entry found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.04 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 4c 0.000000 0.666581 0.189707 -0.00 . .
2 Ti 4c 0.500000 0.833354 0.314102 -0.00 . .
3 Ti 4c 0.500000 0.833354 0.685898 -0.00 . .
4 Ti 4c 0.000000 0.666581 0.810293 -0.00 . .
5 Ti 4c 0.500000 0.166581 0.189707 -0.00 . .
6 Ti 4c 0.000000 0.333333 0.314102 -0.00 . .
7 Ti 4c 0.000000 0.333333 0.685898 -0.00 . .
8 Ti 4c 0.500000 0.166581 0.810293 -0.00 . .
9 Mn 2a 0.500000 0.670039 0.000000 0.00 . .
10 Mn 2a 0.758957 0.585820 0.500000 0.01 . .
11 Mn 4e 0.241043 0.585820 0.500000 0.01 . .
12 Mn 4e 0.000000 0.827725 0.500000 0.01 . .
13 Mn 4e 0.000000 0.170039 0.000000 0.00 . .
14 Mn 4e 0.258957 0.085820 0.500000 0.01 . .
15 Mn 2b 0.741043 0.085820 0.500000 0.01 . .
16 Mn 2b 0.500000 0.327725 0.500000 0.01 . .
17 Cr 4c 0.500000 0.501303 0.256171 -0.00 . .
18 Cr 4c 0.500000 0.501303 0.743829 -0.00 . .
19 Cr 4c 0.745219 0.914033 0.000000 0.00 . .
20 Cr 4c 0.254781 0.914033 0.000000 0.00 . .
21 Cr 4d 0.000000 0.001303 0.256171 -0.00 . .
22 Cr 4d 0.000000 0.001303 0.743829 -0.00 . .
23 Cr 4d 0.245219 0.414033 0.000000 0.00 . .
24 Cr 4d 0.754781 0.414033 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 4c 2 Ti 4c 4.13 .
1 Ti 4c 3 Ti 4c 5.75 .
1 Ti 4c 4 Ti 4c 3.16 .
1 Ti 4c 5 Ti 4c 4.59 .
1 Ti 4c 6 Ti 4c 1.91 .
1 Ti 4c 7 Ti 4c 4.44 .
1 Ti 4c 8 Ti 4c 5.58 .
1 Ti 4c 9 Mn 2a 4.22 .
1 Ti 4c 10 Mn 2a 3.23 .
1 Ti 4c 11 Mn 4e 3.23 .
1 Ti 4c 12 Mn 4e 2.70 .
1 Ti 4c 13 Mn 4e 2.86 .
1 Ti 4c 14 Mn 4e 3.86 .
1 Ti 4c 15 Mn 2b 3.86 .
1 Ti 4c 16 Mn 2b 4.97 .
1 Ti 4c 17 Cr 4c 4.03 .
1 Ti 4c 18 Cr 4c 5.46 .
1 Ti 4c 19 Cr 4c 2.81 .
1 Ti 4c 20 Cr 4c 2.81 .
1 Ti 4c 21 Cr 4d 1.70 .
1 Ti 4c 22 Cr 4d 4.05 .
1 Ti 4c 23 Cr 4d 2.77 .
1 Ti 4c 24 Cr 4d 2.77 .
2 Ti 4c 3 Ti 4c 3.10 .
2 Ti 4c 4 Ti 4c 5.75 .
2 Ti 4c 5 Ti 4c 1.91 .
2 Ti 4c 6 Ti 4c 4.59 .
2 Ti 4c 7 Ti 4c 5.54 .
2 Ti 4c 8 Ti 4c 4.44 .
2 Ti 4c 9 Mn 2a 2.73 .
2 Ti 4c 10 Mn 2a 2.82 .
2 Ti 4c 11 Mn 4e 2.82 .
2 Ti 4c 12 Mn 4e 4.21 .
2 Ti 4c 13 Mn 4e 4.98 .
2 Ti 4c 14 Mn 4e 2.73 .
2 Ti 4c 15 Mn 2b 2.73 .
2 Ti 4c 16 Mn 2b 2.84 .
2 Ti 4c 17 Cr 4c 1.67 .
2 Ti 4c 18 Cr 4c 3.92 .
2 Ti 4c 19 Cr 4c 3.27 .
2 Ti 4c 20 Cr 4c 3.27 .
2 Ti 4c 21 Cr 4d 4.03 .
2 Ti 4c 22 Cr 4d 5.37 .
2 Ti 4c 23 Cr 4d 3.86 .
2 Ti 4c 24 Cr 4d 3.86 .
3 Ti 4c 4 Ti 4c 4.13 .
3 Ti 4c 5 Ti 4c 4.44 .
3 Ti 4c 6 Ti 4c 5.54 .
3 Ti 4c 7 Ti 4c 4.59 .
3 Ti 4c 8 Ti 4c 1.91 .
3 Ti 4c 9 Mn 2a 2.73 .
3 Ti 4c 10 Mn 2a 2.82 .
3 Ti 4c 11 Mn 4e 2.82 .
3 Ti 4c 12 Mn 4e 4.21 .
3 Ti 4c 13 Mn 4e 4.98 .
3 Ti 4c 14 Mn 4e 2.73 .
3 Ti 4c 15 Mn 2b 2.73 .
3 Ti 4c 16 Mn 2b 2.84 .
3 Ti 4c 17 Cr 4c 3.92 .
3 Ti 4c 18 Cr 4c 1.67 .
3 Ti 4c 19 Cr 4c 3.27 .
3 Ti 4c 20 Cr 4c 3.27 .
3 Ti 4c 21 Cr 4d 5.37 .
3 Ti 4c 22 Cr 4d 4.03 .
3 Ti 4c 23 Cr 4d 3.86 .
3 Ti 4c 24 Cr 4d 3.86 .
4 Ti 4c 5 Ti 4c 5.58 .
4 Ti 4c 6 Ti 4c 4.44 .
4 Ti 4c 7 Ti 4c 1.91 .
4 Ti 4c 8 Ti 4c 4.59 .
4 Ti 4c 9 Mn 2a 4.22 .
4 Ti 4c 10 Mn 2a 3.23 .
4 Ti 4c 11 Mn 4e 3.23 .
4 Ti 4c 12 Mn 4e 2.70 .
4 Ti 4c 13 Mn 4e 2.86 .
4 Ti 4c 14 Mn 4e 3.86 .
4 Ti 4c 15 Mn 2b 3.86 .
4 Ti 4c 16 Mn 2b 4.97 .
4 Ti 4c 17 Cr 4c 5.46 .
4 Ti 4c 18 Cr 4c 4.03 .
4 Ti 4c 19 Cr 4c 2.81 .
4 Ti 4c 20 Cr 4c 2.81 .
4 Ti 4c 21 Cr 4d 4.05 .
4 Ti 4c 22 Cr 4d 1.70 .
4 Ti 4c 23 Cr 4d 2.77 .
4 Ti 4c 24 Cr 4d 2.77 .
5 Ti 4c 6 Ti 4c 4.13 .
5 Ti 4c 7 Ti 4c 5.75 .
5 Ti 4c 8 Ti 4c 3.16 .
5 Ti 4c 9 Mn 2a 2.86 .
5 Ti 4c 10 Mn 2a 3.86 .
5 Ti 4c 11 Mn 4e 3.86 .
5 Ti 4c 12 Mn 4e 4.97 .
5 Ti 4c 13 Mn 4e 4.22 .
5 Ti 4c 14 Mn 4e 3.23 .
5 Ti 4c 15 Mn 2b 3.23 .
5 Ti 4c 16 Mn 2b 2.70 .
5 Ti 4c 17 Cr 4c 1.70 .
5 Ti 4c 18 Cr 4c 4.05 .
5 Ti 4c 19 Cr 4c 2.77 .
5 Ti 4c 20 Cr 4c 2.77 .
5 Ti 4c 21 Cr 4d 4.03 .
5 Ti 4c 22 Cr 4d 5.46 .
5 Ti 4c 23 Cr 4d 2.81 .
5 Ti 4c 24 Cr 4d 2.81 .
6 Ti 4c 7 Ti 4c 3.10 .
6 Ti 4c 8 Ti 4c 5.75 .
6 Ti 4c 9 Mn 2a 4.98 .
6 Ti 4c 10 Mn 2a 2.73 .
6 Ti 4c 11 Mn 4e 2.73 .
6 Ti 4c 12 Mn 4e 2.84 .
6 Ti 4c 13 Mn 4e 2.73 .
6 Ti 4c 14 Mn 4e 2.82 .
6 Ti 4c 15 Mn 2b 2.82 .
6 Ti 4c 16 Mn 2b 4.21 .
6 Ti 4c 17 Cr 4c 4.03 .
6 Ti 4c 18 Cr 4c 5.37 .
6 Ti 4c 19 Cr 4c 3.86 .
6 Ti 4c 20 Cr 4c 3.86 .
6 Ti 4c 21 Cr 4d 1.67 .
6 Ti 4c 22 Cr 4d 3.92 .
6 Ti 4c 23 Cr 4d 3.27 .
6 Ti 4c 24 Cr 4d 3.27 .
7 Ti 4c 8 Ti 4c 4.13 .
7 Ti 4c 9 Mn 2a 4.98 .
7 Ti 4c 10 Mn 2a 2.73 .
7 Ti 4c 11 Mn 4e 2.73 .
7 Ti 4c 12 Mn 4e 2.84 .
7 Ti 4c 13 Mn 4e 2.73 .
7 Ti 4c 14 Mn 4e 2.82 .
7 Ti 4c 15 Mn 2b 2.82 .
7 Ti 4c 16 Mn 2b 4.21 .
7 Ti 4c 17 Cr 4c 5.37 .
7 Ti 4c 18 Cr 4c 4.03 .
7 Ti 4c 19 Cr 4c 3.86 .
7 Ti 4c 20 Cr 4c 3.86 .
7 Ti 4c 21 Cr 4d 3.92 .
7 Ti 4c 22 Cr 4d 1.67 .
7 Ti 4c 23 Cr 4d 3.27 .
7 Ti 4c 24 Cr 4d 3.27 .
8 Ti 4c 9 Mn 2a 2.86 .
8 Ti 4c 10 Mn 2a 3.86 .
8 Ti 4c 11 Mn 4e 3.86 .
8 Ti 4c 12 Mn 4e 4.97 .
8 Ti 4c 13 Mn 4e 4.22 .
8 Ti 4c 14 Mn 4e 3.23 .
8 Ti 4c 15 Mn 2b 3.23 .
8 Ti 4c 16 Mn 2b 2.70 .
8 Ti 4c 17 Cr 4c 4.05 .
8 Ti 4c 18 Cr 4c 1.70 .
8 Ti 4c 19 Cr 4c 2.77 .
8 Ti 4c 20 Cr 4c 2.77 .
8 Ti 4c 21 Cr 4d 5.46 .
8 Ti 4c 22 Cr 4d 4.03 .
8 Ti 4c 23 Cr 4d 2.81 .
8 Ti 4c 24 Cr 4d 2.81 .
9 Mn 2a 10 Mn 2a 4.65 .
9 Mn 2a 11 Mn 4e 4.65 .
9 Mn 2a 12 Mn 4e 5.77 .
9 Mn 2a 13 Mn 4e 4.59 .
9 Mn 2a 14 Mn 4e 4.99 .
9 Mn 2a 15 Mn 2b 4.99 .
9 Mn 2a 16 Mn 2b 4.48 .
9 Mn 2a 17 Cr 4c 2.29 .
9 Mn 2a 18 Cr 4c 2.29 .
9 Mn 2a 19 Cr 4c 2.25 .
9 Mn 2a 20 Cr 4c 2.25 .
9 Mn 2a 21 Cr 4d 4.73 .
9 Mn 2a 22 Cr 4d 4.73 .
9 Mn 2a 23 Cr 4d 2.34 .
9 Mn 2a 24 Cr 4d 2.34 .
10 Mn 2a 11 Mn 4e 3.77 .
10 Mn 2a 12 Mn 4e 2.22 .
10 Mn 2a 13 Mn 4e 4.99 .
10 Mn 2a 14 Mn 4e 4.59 .
10 Mn 2a 15 Mn 2b 2.41 .
10 Mn 2a 16 Mn 2b 2.38 .
10 Mn 2a 17 Cr 4c 2.90 .
10 Mn 2a 18 Cr 4c 2.90 .
10 Mn 2a 19 Cr 4c 4.46 .
10 Mn 2a 20 Cr 4c 5.91 .
10 Mn 2a 21 Cr 4d 3.42 .
10 Mn 2a 22 Cr 4d 3.42 .
10 Mn 2a 23 Cr 4d 5.71 .
10 Mn 2a 24 Cr 4d 4.25 .
11 Mn 4e 12 Mn 4e 2.22 .
11 Mn 4e 13 Mn 4e 4.99 .
11 Mn 4e 14 Mn 4e 2.41 .
11 Mn 4e 15 Mn 2b 4.59 .
11 Mn 4e 16 Mn 2b 2.38 .
11 Mn 4e 17 Cr 4c 2.90 .
11 Mn 4e 18 Cr 4c 2.90 .
11 Mn 4e 19 Cr 4c 5.91 .
11 Mn 4e 20 Cr 4c 4.46 .
11 Mn 4e 21 Cr 4d 3.42 .
11 Mn 4e 22 Cr 4d 3.42 .
11 Mn 4e 23 Cr 4d 4.25 .
11 Mn 4e 24 Cr 4d 5.71 .
12 Mn 4e 13 Mn 4e 4.48 .
12 Mn 4e 14 Mn 4e 2.38 .
12 Mn 4e 15 Mn 2b 2.38 .
12 Mn 4e 16 Mn 2b 4.59 .
12 Mn 4e 17 Cr 4c 4.68 .
12 Mn 4e 18 Cr 4c 4.68 .
12 Mn 4e 19 Cr 4c 4.64 .
12 Mn 4e 20 Cr 4c 4.64 .
12 Mn 4e 21 Cr 4d 2.20 .
12 Mn 4e 22 Cr 4d 2.20 .
12 Mn 4e 23 Cr 4d 5.00 .
12 Mn 4e 24 Cr 4d 5.00 .
13 Mn 4e 14 Mn 4e 4.65 .
13 Mn 4e 15 Mn 2b 4.65 .
13 Mn 4e 16 Mn 2b 5.77 .
13 Mn 4e 17 Cr 4c 4.73 .
13 Mn 4e 18 Cr 4c 4.73 .
13 Mn 4e 19 Cr 4c 2.34 .
13 Mn 4e 20 Cr 4c 2.34 .
13 Mn 4e 21 Cr 4d 2.29 .
13 Mn 4e 22 Cr 4d 2.29 .
13 Mn 4e 23 Cr 4d 2.25 .
13 Mn 4e 24 Cr 4d 2.25 .
14 Mn 4e 15 Mn 2b 3.77 .
14 Mn 4e 16 Mn 2b 2.22 .
14 Mn 4e 17 Cr 4c 3.42 .
14 Mn 4e 18 Cr 4c 3.42 .
14 Mn 4e 19 Cr 4c 5.71 .
14 Mn 4e 20 Cr 4c 4.25 .
14 Mn 4e 21 Cr 4d 2.90 .
14 Mn 4e 22 Cr 4d 2.90 .
14 Mn 4e 23 Cr 4d 4.46 .
14 Mn 4e 24 Cr 4d 5.91 .
15 Mn 2b 16 Mn 2b 2.22 .
15 Mn 2b 17 Cr 4c 3.42 .
15 Mn 2b 18 Cr 4c 3.42 .
15 Mn 2b 19 Cr 4c 4.25 .
15 Mn 2b 20 Cr 4c 5.71 .
15 Mn 2b 21 Cr 4d 2.90 .
15 Mn 2b 22 Cr 4d 2.90 .
15 Mn 2b 23 Cr 4d 5.91 .
15 Mn 2b 24 Cr 4d 4.46 .
16 Mn 2b 17 Cr 4c 2.20 .
16 Mn 2b 18 Cr 4c 2.20 .
16 Mn 2b 19 Cr 4c 5.00 .
16 Mn 2b 20 Cr 4c 5.00 .
16 Mn 2b 21 Cr 4d 4.68 .
16 Mn 2b 22 Cr 4d 4.68 .
16 Mn 2b 23 Cr 4d 4.64 .
16 Mn 2b 24 Cr 4d 4.64 .
17 Cr 4c 18 Cr 4c 4.07 .
17 Cr 4c 19 Cr 4c 3.49 .
17 Cr 4c 20 Cr 4c 3.49 .
17 Cr 4c 21 Cr 4d 4.59 .
17 Cr 4c 22 Cr 4d 6.13 .
17 Cr 4c 23 Cr 4d 2.95 .
17 Cr 4c 24 Cr 4d 2.95 .
18 Cr 4c 19 Cr 4c 3.49 .
18 Cr 4c 20 Cr 4c 3.49 .
18 Cr 4c 21 Cr 4d 6.13 .
18 Cr 4c 22 Cr 4d 4.59 .
18 Cr 4c 23 Cr 4d 2.95 .
18 Cr 4c 24 Cr 4d 2.95 .
19 Cr 4c 20 Cr 4c 3.84 .
19 Cr 4c 21 Cr 4d 2.95 .
19 Cr 4c 22 Cr 4d 2.95 .
19 Cr 4c 23 Cr 4d 4.59 .
19 Cr 4c 24 Cr 4d 2.40 .
20 Cr 4c 21 Cr 4d 2.95 .
20 Cr 4c 22 Cr 4d 2.95 .
20 Cr 4c 23 Cr 4d 2.40 .
20 Cr 4c 24 Cr 4d 4.59 .
21 Cr 4d 22 Cr 4d 4.07 .
21 Cr 4d 23 Cr 4d 3.49 .
21 Cr 4d 24 Cr 4d 3.49 .
22 Cr 4d 23 Cr 4d 3.49 .
22 Cr 4d 24 Cr 4d 3.49 .
23 Cr 4d 24 Cr 4d 3.84 .
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-1216946
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