Material:

Ti2Mn3V

ID:

MMD-2867

Explore database:

Compounds with the same formula: Ti2Mn3V (1 entry found)
Compounds with the same elements: Ti-Mn-V (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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Ti2Mn3V

The number of formula units per unit cell

4

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)

7.8985

b (Å)

4.8414

c (Å)

8.2580

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

315.783

Density (g/cm3)

6.552

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-238.6 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: Ti2Mn3V

1 entry found

Compounds with the same elements: Ti-Mn-V

3 entries found

Binary compounds in Ti-Mn system

2 entries found

Binary compounds in Ti-V system

No entries found

Binary compounds in Mn-V system

3 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 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 0.500000 0.833413 0.302949 0.00 . .
2 Ti 4c 0.500000 0.167443 0.182851 0.00 . .
3 Ti 4c 0.500000 0.167443 0.817149 0.00 . .
4 Ti 4c 0.500000 0.833413 0.697051 0.00 . .
5 Ti 4c 0.000000 0.333413 0.302949 0.00 . .
6 Ti 4c 0.000000 0.667443 0.182851 0.00 . .
7 Ti 4c 0.000000 0.667443 0.817149 0.00 . .
8 Ti 4c 0.000000 0.333413 0.697051 0.00 . .
9 Mn 2b 0.500000 0.330078 0.500000 -0.00 . .
10 Mn 2b 0.257101 0.914369 0.000000 -0.00 . .
11 Mn 4d 0.742899 0.914369 0.000000 -0.00 . .
12 Mn 4d 0.500000 0.672073 0.000000 -0.00 . .
13 Mn 4d 0.500000 0.497684 0.240802 -0.00 . .
14 Mn 4d 0.500000 0.497684 0.759198 -0.00 . .
15 Mn 2a 0.000000 0.830078 0.500000 -0.00 . .
16 Mn 2a 0.757101 0.414369 0.000000 -0.00 . .
17 Mn 4c 0.242899 0.414369 0.000000 -0.00 . .
18 Mn 4c 0.000000 0.172073 0.000000 -0.00 . .
19 Mn 4c 0.000000 0.997684 0.240802 -0.00 . .
20 Mn 4c 0.000000 0.997684 0.759198 -0.00 . .
21 V 4e 0.747748 0.085995 0.500000 0.00 . .
22 V 4e 0.252252 0.085995 0.500000 0.00 . .
23 V 4e 0.247748 0.585995 0.500000 0.00 . .
24 V 4e 0.752252 0.585995 0.500000 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 1.90 .
1 Ti 4c 3 Ti 4c 4.33 .
1 Ti 4c 4 Ti 4c 3.25 .
1 Ti 4c 5 Ti 4c 4.63 .
1 Ti 4c 6 Ti 4c 4.15 .
1 Ti 4c 7 Ti 4c 5.69 .
1 Ti 4c 8 Ti 4c 5.66 .
1 Ti 4c 9 Mn 2b 2.90 .
1 Ti 4c 10 Mn 2b 3.18 .
1 Ti 4c 11 Mn 4d 3.18 .
1 Ti 4c 12 Mn 4d 2.62 .
1 Ti 4c 13 Mn 4d 1.70 .
1 Ti 4c 14 Mn 4d 4.10 .
1 Ti 4c 15 Mn 2a 4.27 .
1 Ti 4c 16 Mn 2a 3.81 .
1 Ti 4c 17 Mn 4c 3.81 .
1 Ti 4c 18 Mn 4c 4.95 .
1 Ti 4c 19 Mn 4c 4.06 .
1 Ti 4c 20 Mn 4c 5.52 .
1 Ti 4c 21 V 4e 2.82 .
1 Ti 4c 22 V 4e 2.82 .
1 Ti 4c 23 V 4e 2.84 .
1 Ti 4c 24 V 4e 2.84 .
2 Ti 4c 3 Ti 4c 3.02 .
2 Ti 4c 4 Ti 4c 4.33 .
2 Ti 4c 5 Ti 4c 4.15 .
2 Ti 4c 6 Ti 4c 4.63 .
2 Ti 4c 7 Ti 4c 5.53 .
2 Ti 4c 8 Ti 4c 5.69 .
2 Ti 4c 9 Mn 2b 2.73 .
2 Ti 4c 10 Mn 2b 2.73 .
2 Ti 4c 11 Mn 4d 2.73 .
2 Ti 4c 12 Mn 4d 2.83 .
2 Ti 4c 13 Mn 4d 1.67 .
2 Ti 4c 14 Mn 4d 3.85 .
2 Ti 4c 15 Mn 2a 5.01 .
2 Ti 4c 16 Mn 2a 2.80 .
2 Ti 4c 17 Mn 4c 2.80 .
2 Ti 4c 18 Mn 4c 4.23 .
2 Ti 4c 19 Mn 4c 4.06 .
2 Ti 4c 20 Mn 4c 5.34 .
2 Ti 4c 21 V 4e 3.29 .
2 Ti 4c 22 V 4e 3.29 .
2 Ti 4c 23 V 4e 3.86 .
2 Ti 4c 24 V 4e 3.86 .
3 Ti 4c 4 Ti 4c 1.90 .
3 Ti 4c 5 Ti 4c 5.69 .
3 Ti 4c 6 Ti 4c 5.53 .
3 Ti 4c 7 Ti 4c 4.63 .
3 Ti 4c 8 Ti 4c 4.15 .
3 Ti 4c 9 Mn 2b 2.73 .
3 Ti 4c 10 Mn 2b 2.73 .
3 Ti 4c 11 Mn 4d 2.73 .
3 Ti 4c 12 Mn 4d 2.83 .
3 Ti 4c 13 Mn 4d 3.85 .
3 Ti 4c 14 Mn 4d 1.67 .
3 Ti 4c 15 Mn 2a 5.01 .
3 Ti 4c 16 Mn 2a 2.80 .
3 Ti 4c 17 Mn 4c 2.80 .
3 Ti 4c 18 Mn 4c 4.23 .
3 Ti 4c 19 Mn 4c 5.34 .
3 Ti 4c 20 Mn 4c 4.06 .
3 Ti 4c 21 V 4e 3.29 .
3 Ti 4c 22 V 4e 3.29 .
3 Ti 4c 23 V 4e 3.86 .
3 Ti 4c 24 V 4e 3.86 .
4 Ti 4c 5 Ti 4c 5.66 .
4 Ti 4c 6 Ti 4c 5.69 .
4 Ti 4c 7 Ti 4c 4.15 .
4 Ti 4c 8 Ti 4c 4.63 .
4 Ti 4c 9 Mn 2b 2.90 .
4 Ti 4c 10 Mn 2b 3.18 .
4 Ti 4c 11 Mn 4d 3.18 .
4 Ti 4c 12 Mn 4d 2.62 .
4 Ti 4c 13 Mn 4d 4.10 .
4 Ti 4c 14 Mn 4d 1.70 .
4 Ti 4c 15 Mn 2a 4.27 .
4 Ti 4c 16 Mn 2a 3.81 .
4 Ti 4c 17 Mn 4c 3.81 .
4 Ti 4c 18 Mn 4c 4.95 .
4 Ti 4c 19 Mn 4c 5.52 .
4 Ti 4c 20 Mn 4c 4.06 .
4 Ti 4c 21 V 4e 2.82 .
4 Ti 4c 22 V 4e 2.82 .
4 Ti 4c 23 V 4e 2.84 .
4 Ti 4c 24 V 4e 2.84 .
5 Ti 4c 6 Ti 4c 1.90 .
5 Ti 4c 7 Ti 4c 4.33 .
5 Ti 4c 8 Ti 4c 3.25 .
5 Ti 4c 9 Mn 2b 4.27 .
5 Ti 4c 10 Mn 2b 3.81 .
5 Ti 4c 11 Mn 4d 3.81 .
5 Ti 4c 12 Mn 4d 4.95 .
5 Ti 4c 13 Mn 4d 4.06 .
5 Ti 4c 14 Mn 4d 5.52 .
5 Ti 4c 15 Mn 2a 2.90 .
5 Ti 4c 16 Mn 2a 3.18 .
5 Ti 4c 17 Mn 4c 3.18 .
5 Ti 4c 18 Mn 4c 2.62 .
5 Ti 4c 19 Mn 4c 1.70 .
5 Ti 4c 20 Mn 4c 4.10 .
5 Ti 4c 21 V 4e 2.84 .
5 Ti 4c 22 V 4e 2.84 .
5 Ti 4c 23 V 4e 2.82 .
5 Ti 4c 24 V 4e 2.82 .
6 Ti 4c 7 Ti 4c 3.02 .
6 Ti 4c 8 Ti 4c 4.33 .
6 Ti 4c 9 Mn 2b 5.01 .
6 Ti 4c 10 Mn 2b 2.80 .
6 Ti 4c 11 Mn 4d 2.80 .
6 Ti 4c 12 Mn 4d 4.23 .
6 Ti 4c 13 Mn 4d 4.06 .
6 Ti 4c 14 Mn 4d 5.34 .
6 Ti 4c 15 Mn 2a 2.73 .
6 Ti 4c 16 Mn 2a 2.73 .
6 Ti 4c 17 Mn 4c 2.73 .
6 Ti 4c 18 Mn 4c 2.83 .
6 Ti 4c 19 Mn 4c 1.67 .
6 Ti 4c 20 Mn 4c 3.85 .
6 Ti 4c 21 V 4e 3.86 .
6 Ti 4c 22 V 4e 3.86 .
6 Ti 4c 23 V 4e 3.29 .
6 Ti 4c 24 V 4e 3.29 .
7 Ti 4c 8 Ti 4c 1.90 .
7 Ti 4c 9 Mn 2b 5.01 .
7 Ti 4c 10 Mn 2b 2.80 .
7 Ti 4c 11 Mn 4d 2.80 .
7 Ti 4c 12 Mn 4d 4.23 .
7 Ti 4c 13 Mn 4d 5.34 .
7 Ti 4c 14 Mn 4d 4.06 .
7 Ti 4c 15 Mn 2a 2.73 .
7 Ti 4c 16 Mn 2a 2.73 .
7 Ti 4c 17 Mn 4c 2.73 .
7 Ti 4c 18 Mn 4c 2.83 .
7 Ti 4c 19 Mn 4c 3.85 .
7 Ti 4c 20 Mn 4c 1.67 .
7 Ti 4c 21 V 4e 3.86 .
7 Ti 4c 22 V 4e 3.86 .
7 Ti 4c 23 V 4e 3.29 .
7 Ti 4c 24 V 4e 3.29 .
8 Ti 4c 9 Mn 2b 4.27 .
8 Ti 4c 10 Mn 2b 3.81 .
8 Ti 4c 11 Mn 4d 3.81 .
8 Ti 4c 12 Mn 4d 4.95 .
8 Ti 4c 13 Mn 4d 5.52 .
8 Ti 4c 14 Mn 4d 4.06 .
8 Ti 4c 15 Mn 2a 2.90 .
8 Ti 4c 16 Mn 2a 3.18 .
8 Ti 4c 17 Mn 4c 3.18 .
8 Ti 4c 18 Mn 4c 2.62 .
8 Ti 4c 19 Mn 4c 4.10 .
8 Ti 4c 20 Mn 4c 1.70 .
8 Ti 4c 21 V 4e 2.84 .
8 Ti 4c 22 V 4e 2.84 .
8 Ti 4c 23 V 4e 2.82 .
8 Ti 4c 24 V 4e 2.82 .
9 Mn 2b 10 Mn 2b 4.98 .
9 Mn 2b 11 Mn 4d 4.98 .
9 Mn 2b 12 Mn 4d 4.45 .
9 Mn 2b 13 Mn 4d 2.29 .
9 Mn 2b 14 Mn 4d 2.29 .
9 Mn 2b 15 Mn 2a 4.63 .
9 Mn 2b 16 Mn 2a 4.62 .
9 Mn 2b 17 Mn 4c 4.62 .
9 Mn 2b 18 Mn 4c 5.76 .
9 Mn 2b 19 Mn 4c 4.77 .
9 Mn 2b 20 Mn 4c 4.77 .
9 Mn 2b 21 V 4e 2.29 .
9 Mn 2b 22 V 4e 2.29 .
9 Mn 2b 23 V 4e 2.35 .
9 Mn 2b 24 V 4e 2.35 .
10 Mn 2b 11 Mn 4d 3.84 .
10 Mn 2b 12 Mn 4d 2.25 .
10 Mn 2b 13 Mn 4d 3.42 .
10 Mn 2b 14 Mn 4d 3.42 .
10 Mn 2b 15 Mn 2a 4.62 .
10 Mn 2b 16 Mn 2a 4.63 .
10 Mn 2b 17 Mn 4c 2.42 .
10 Mn 2b 18 Mn 4c 2.38 .
10 Mn 2b 19 Mn 4c 2.87 .
10 Mn 2b 20 Mn 4c 2.87 .
10 Mn 2b 21 V 4e 5.72 .
10 Mn 2b 22 V 4e 4.21 .
10 Mn 2b 23 V 4e 4.43 .
10 Mn 2b 24 V 4e 5.91 .
11 Mn 4d 12 Mn 4d 2.25 .
11 Mn 4d 13 Mn 4d 3.42 .
11 Mn 4d 14 Mn 4d 3.42 .
11 Mn 4d 15 Mn 2a 4.62 .
11 Mn 4d 16 Mn 2a 2.42 .
11 Mn 4d 17 Mn 4c 4.63 .
11 Mn 4d 18 Mn 4c 2.38 .
11 Mn 4d 19 Mn 4c 2.87 .
11 Mn 4d 20 Mn 4c 2.87 .
11 Mn 4d 21 V 4e 4.21 .
11 Mn 4d 22 V 4e 5.72 .
11 Mn 4d 23 V 4e 5.91 .
11 Mn 4d 24 V 4e 4.43 .
12 Mn 4d 13 Mn 4d 2.16 .
12 Mn 4d 14 Mn 4d 2.16 .
12 Mn 4d 15 Mn 2a 5.76 .
12 Mn 4d 16 Mn 2a 2.38 .
12 Mn 4d 17 Mn 4c 2.38 .
12 Mn 4d 18 Mn 4c 4.63 .
12 Mn 4d 19 Mn 4c 4.69 .
12 Mn 4d 20 Mn 4c 4.69 .
12 Mn 4d 21 V 4e 4.99 .
12 Mn 4d 22 V 4e 4.99 .
12 Mn 4d 23 V 4e 4.60 .
12 Mn 4d 24 V 4e 4.60 .
13 Mn 4d 14 Mn 4d 3.98 .
13 Mn 4d 15 Mn 2a 4.77 .
13 Mn 4d 16 Mn 2a 2.87 .
13 Mn 4d 17 Mn 4c 2.87 .
13 Mn 4d 18 Mn 4c 4.69 .
13 Mn 4d 19 Mn 4c 4.63 .
13 Mn 4d 20 Mn 4c 6.11 .
13 Mn 4d 21 V 4e 3.52 .
13 Mn 4d 22 V 4e 3.52 .
13 Mn 4d 23 V 4e 2.96 .
13 Mn 4d 24 V 4e 2.96 .
14 Mn 4d 15 Mn 2a 4.77 .
14 Mn 4d 16 Mn 2a 2.87 .
14 Mn 4d 17 Mn 4c 2.87 .
14 Mn 4d 18 Mn 4c 4.69 .
14 Mn 4d 19 Mn 4c 6.11 .
14 Mn 4d 20 Mn 4c 4.63 .
14 Mn 4d 21 V 4e 3.52 .
14 Mn 4d 22 V 4e 3.52 .
14 Mn 4d 23 V 4e 2.96 .
14 Mn 4d 24 V 4e 2.96 .
15 Mn 2a 16 Mn 2a 4.98 .
15 Mn 2a 17 Mn 4c 4.98 .
15 Mn 2a 18 Mn 4c 4.45 .
15 Mn 2a 19 Mn 4c 2.29 .
15 Mn 2a 20 Mn 4c 2.29 .
15 Mn 2a 21 V 4e 2.35 .
15 Mn 2a 22 V 4e 2.35 .
15 Mn 2a 23 V 4e 2.29 .
15 Mn 2a 24 V 4e 2.29 .
16 Mn 2a 17 Mn 4c 3.84 .
16 Mn 2a 18 Mn 4c 2.25 .
16 Mn 2a 19 Mn 4c 3.42 .
16 Mn 2a 20 Mn 4c 3.42 .
16 Mn 2a 21 V 4e 4.43 .
16 Mn 2a 22 V 4e 5.91 .
16 Mn 2a 23 V 4e 5.72 .
16 Mn 2a 24 V 4e 4.21 .
17 Mn 4c 18 Mn 4c 2.25 .
17 Mn 4c 19 Mn 4c 3.42 .
17 Mn 4c 20 Mn 4c 3.42 .
17 Mn 4c 21 V 4e 5.91 .
17 Mn 4c 22 V 4e 4.43 .
17 Mn 4c 23 V 4e 4.21 .
17 Mn 4c 24 V 4e 5.72 .
18 Mn 4c 19 Mn 4c 2.16 .
18 Mn 4c 20 Mn 4c 2.16 .
18 Mn 4c 21 V 4e 4.60 .
18 Mn 4c 22 V 4e 4.60 .
18 Mn 4c 23 V 4e 4.99 .
18 Mn 4c 24 V 4e 4.99 .
19 Mn 4c 20 Mn 4c 3.98 .
19 Mn 4c 21 V 4e 2.96 .
19 Mn 4c 22 V 4e 2.96 .
19 Mn 4c 23 V 4e 3.52 .
19 Mn 4c 24 V 4e 3.52 .
20 Mn 4c 21 V 4e 2.96 .
20 Mn 4c 22 V 4e 2.96 .
20 Mn 4c 23 V 4e 3.52 .
20 Mn 4c 24 V 4e 3.52 .
21 V 4e 22 V 4e 3.91 .
21 V 4e 23 V 4e 4.63 .
21 V 4e 24 V 4e 2.42 .
22 V 4e 23 V 4e 2.42 .
22 V 4e 24 V 4e 4.63 .
23 V 4e 24 V 4e 3.91 .
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-1217200
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