Material:

Ti4Mn5V3

ID:

MMD-2868

Explore database:

Compounds with the same formula: Ti4Mn5V3 (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

Ti4Mn5V3

The number of formula units per unit cell

2

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)

7.8918

b (Å)

4.8532

c (Å)

8.4304

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

322.890

Density (g/cm3)

6.367

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-230.5 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: Ti4Mn5V3

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

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 0.500000 0.166292 0.310653 0.00 . .
2 Ti 4c 0.000000 0.333910 0.183902 0.00 . .
3 Ti 4c 0.000000 0.333910 0.816098 0.00 . .
4 Ti 4c 0.500000 0.166292 0.689347 0.00 . .
5 Ti 4c 0.000000 0.666292 0.310653 0.00 . .
6 Ti 4c 0.500000 0.833910 0.183902 0.00 . .
7 Ti 4c 0.500000 0.833910 0.816098 0.00 . .
8 Ti 4c 0.000000 0.666292 0.689347 0.00 . .
9 Mn 4e 0.757330 0.416464 0.500000 -0.00 . .
10 Mn 4e 0.242670 0.416464 0.500000 -0.00 . .
11 Mn 4e 0.500000 0.327911 0.000000 0.00 . .
12 Mn 4e 0.739603 0.087064 0.000000 -0.00 . .
13 Mn 2a 0.260397 0.087064 0.000000 -0.00 . .
14 Mn 2a 0.257330 0.916464 0.500000 -0.00 . .
15 Mn 4d 0.742670 0.916464 0.500000 -0.00 . .
16 Mn 4d 0.000000 0.827911 0.000000 -0.00 . .
17 Mn 4d 0.239603 0.587064 0.000000 -0.00 . .
18 Mn 4d 0.760397 0.587064 0.000000 -0.00 . .
19 V 4c 0.500000 0.496340 0.243778 0.00 . .
20 V 4c 0.500000 0.496340 0.756222 0.00 . .
21 V 4c 0.000000 0.172053 0.500000 0.00 . .
22 V 4c 0.000000 0.996340 0.243778 0.00 . .
23 V 2b 0.000000 0.996340 0.756222 0.00 . .
24 V 2b 0.500000 0.672053 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 4.17 .
1 Ti 4c 3 Ti 4c 5.80 .
1 Ti 4c 4 Ti 4c 3.19 .
1 Ti 4c 5 Ti 4c 4.63 .
1 Ti 4c 6 Ti 4c 1.93 .
1 Ti 4c 7 Ti 4c 4.47 .
1 Ti 4c 8 Ti 4c 5.63 .
1 Ti 4c 9 Mn 4e 2.85 .
1 Ti 4c 10 Mn 4e 2.85 .
1 Ti 4c 11 Mn 4e 2.73 .
1 Ti 4c 12 Mn 4e 3.25 .
1 Ti 4c 13 Mn 2a 3.25 .
1 Ti 4c 14 Mn 2a 2.77 .
1 Ti 4c 15 Mn 4d 2.77 .
1 Ti 4c 16 Mn 4d 5.01 .
1 Ti 4c 17 Mn 4d 3.91 .
1 Ti 4c 18 Mn 4d 3.91 .
1 Ti 4c 19 V 4c 1.70 .
1 Ti 4c 20 V 4c 4.08 .
1 Ti 4c 21 V 4c 4.26 .
1 Ti 4c 22 V 4c 4.07 .
1 Ti 4c 23 V 2b 5.51 .
1 Ti 4c 24 V 2b 2.88 .
2 Ti 4c 3 Ti 4c 3.10 .
2 Ti 4c 4 Ti 4c 5.80 .
2 Ti 4c 5 Ti 4c 1.93 .
2 Ti 4c 6 Ti 4c 4.63 .
2 Ti 4c 7 Ti 4c 5.57 .
2 Ti 4c 8 Ti 4c 4.47 .
2 Ti 4c 9 Mn 4e 3.31 .
2 Ti 4c 10 Mn 4e 3.31 .
2 Ti 4c 11 Mn 4e 4.24 .
2 Ti 4c 12 Mn 4e 2.84 .
2 Ti 4c 13 Mn 2a 2.84 .
2 Ti 4c 14 Mn 2a 3.92 .
2 Ti 4c 15 Mn 4d 3.92 .
2 Ti 4c 16 Mn 4d 2.86 .
2 Ti 4c 17 Mn 4d 2.74 .
2 Ti 4c 18 Mn 4d 2.74 .
2 Ti 4c 19 V 4c 4.06 .
2 Ti 4c 20 V 4c 5.40 .
2 Ti 4c 21 V 4c 2.78 .
2 Ti 4c 22 V 4c 1.71 .
2 Ti 4c 23 V 2b 3.96 .
2 Ti 4c 24 V 2b 5.04 .
3 Ti 4c 4 Ti 4c 4.17 .
3 Ti 4c 5 Ti 4c 4.47 .
3 Ti 4c 6 Ti 4c 5.57 .
3 Ti 4c 7 Ti 4c 4.63 .
3 Ti 4c 8 Ti 4c 1.93 .
3 Ti 4c 9 Mn 4e 3.31 .
3 Ti 4c 10 Mn 4e 3.31 .
3 Ti 4c 11 Mn 4e 4.24 .
3 Ti 4c 12 Mn 4e 2.84 .
3 Ti 4c 13 Mn 2a 2.84 .
3 Ti 4c 14 Mn 2a 3.92 .
3 Ti 4c 15 Mn 4d 3.92 .
3 Ti 4c 16 Mn 4d 2.86 .
3 Ti 4c 17 Mn 4d 2.74 .
3 Ti 4c 18 Mn 4d 2.74 .
3 Ti 4c 19 V 4c 5.40 .
3 Ti 4c 20 V 4c 4.06 .
3 Ti 4c 21 V 4c 2.78 .
3 Ti 4c 22 V 4c 3.96 .
3 Ti 4c 23 V 2b 1.71 .
3 Ti 4c 24 V 2b 5.04 .
4 Ti 4c 5 Ti 4c 5.63 .
4 Ti 4c 6 Ti 4c 4.47 .
4 Ti 4c 7 Ti 4c 1.93 .
4 Ti 4c 8 Ti 4c 4.63 .
4 Ti 4c 9 Mn 4e 2.85 .
4 Ti 4c 10 Mn 4e 2.85 .
4 Ti 4c 11 Mn 4e 2.73 .
4 Ti 4c 12 Mn 4e 3.25 .
4 Ti 4c 13 Mn 2a 3.25 .
4 Ti 4c 14 Mn 2a 2.77 .
4 Ti 4c 15 Mn 4d 2.77 .
4 Ti 4c 16 Mn 4d 5.01 .
4 Ti 4c 17 Mn 4d 3.91 .
4 Ti 4c 18 Mn 4d 3.91 .
4 Ti 4c 19 V 4c 4.08 .
4 Ti 4c 20 V 4c 1.70 .
4 Ti 4c 21 V 4c 4.26 .
4 Ti 4c 22 V 4c 5.51 .
4 Ti 4c 23 V 2b 4.07 .
4 Ti 4c 24 V 2b 2.88 .
5 Ti 4c 6 Ti 4c 4.17 .
5 Ti 4c 7 Ti 4c 5.80 .
5 Ti 4c 8 Ti 4c 3.19 .
5 Ti 4c 9 Mn 4e 2.77 .
5 Ti 4c 10 Mn 4e 2.77 .
5 Ti 4c 11 Mn 4e 5.01 .
5 Ti 4c 12 Mn 4e 3.91 .
5 Ti 4c 13 Mn 2a 3.91 .
5 Ti 4c 14 Mn 2a 2.85 .
5 Ti 4c 15 Mn 4d 2.85 .
5 Ti 4c 16 Mn 4d 2.73 .
5 Ti 4c 17 Mn 4d 3.25 .
5 Ti 4c 18 Mn 4d 3.25 .
5 Ti 4c 19 V 4c 4.07 .
5 Ti 4c 20 V 4c 5.51 .
5 Ti 4c 21 V 4c 2.88 .
5 Ti 4c 22 V 4c 1.70 .
5 Ti 4c 23 V 2b 4.08 .
5 Ti 4c 24 V 2b 4.26 .
6 Ti 4c 7 Ti 4c 3.10 .
6 Ti 4c 8 Ti 4c 5.80 .
6 Ti 4c 9 Mn 4e 3.92 .
6 Ti 4c 10 Mn 4e 3.92 .
6 Ti 4c 11 Mn 4e 2.86 .
6 Ti 4c 12 Mn 4e 2.74 .
6 Ti 4c 13 Mn 2a 2.74 .
6 Ti 4c 14 Mn 2a 3.31 .
6 Ti 4c 15 Mn 4d 3.31 .
6 Ti 4c 16 Mn 4d 4.24 .
6 Ti 4c 17 Mn 4d 2.84 .
6 Ti 4c 18 Mn 4d 2.84 .
6 Ti 4c 19 V 4c 1.71 .
6 Ti 4c 20 V 4c 3.96 .
6 Ti 4c 21 V 4c 5.04 .
6 Ti 4c 22 V 4c 4.06 .
6 Ti 4c 23 V 2b 5.40 .
6 Ti 4c 24 V 2b 2.78 .
7 Ti 4c 8 Ti 4c 4.17 .
7 Ti 4c 9 Mn 4e 3.92 .
7 Ti 4c 10 Mn 4e 3.92 .
7 Ti 4c 11 Mn 4e 2.86 .
7 Ti 4c 12 Mn 4e 2.74 .
7 Ti 4c 13 Mn 2a 2.74 .
7 Ti 4c 14 Mn 2a 3.31 .
7 Ti 4c 15 Mn 4d 3.31 .
7 Ti 4c 16 Mn 4d 4.24 .
7 Ti 4c 17 Mn 4d 2.84 .
7 Ti 4c 18 Mn 4d 2.84 .
7 Ti 4c 19 V 4c 3.96 .
7 Ti 4c 20 V 4c 1.71 .
7 Ti 4c 21 V 4c 5.04 .
7 Ti 4c 22 V 4c 5.40 .
7 Ti 4c 23 V 2b 4.06 .
7 Ti 4c 24 V 2b 2.78 .
8 Ti 4c 9 Mn 4e 2.77 .
8 Ti 4c 10 Mn 4e 2.77 .
8 Ti 4c 11 Mn 4e 5.01 .
8 Ti 4c 12 Mn 4e 3.91 .
8 Ti 4c 13 Mn 2a 3.91 .
8 Ti 4c 14 Mn 2a 2.85 .
8 Ti 4c 15 Mn 4d 2.85 .
8 Ti 4c 16 Mn 4d 2.73 .
8 Ti 4c 17 Mn 4d 3.25 .
8 Ti 4c 18 Mn 4d 3.25 .
8 Ti 4c 19 V 4c 5.51 .
8 Ti 4c 20 V 4c 4.07 .
8 Ti 4c 21 V 4c 2.88 .
8 Ti 4c 22 V 4c 4.08 .
8 Ti 4c 23 V 2b 1.70 .
8 Ti 4c 24 V 2b 4.26 .
9 Mn 4e 10 Mn 4e 3.83 .
9 Mn 4e 11 Mn 4e 4.70 .
9 Mn 4e 12 Mn 4e 4.51 .
9 Mn 4e 13 Mn 2a 5.98 .
9 Mn 4e 14 Mn 2a 4.63 .
9 Mn 4e 15 Mn 4d 2.43 .
9 Mn 4e 16 Mn 4d 5.04 .
9 Mn 4e 17 Mn 4d 5.74 .
9 Mn 4e 18 Mn 4d 4.30 .
9 Mn 4e 19 V 4c 2.99 .
9 Mn 4e 20 V 4c 2.99 .
9 Mn 4e 21 V 4c 2.25 .
9 Mn 4e 22 V 4c 3.53 .
9 Mn 4e 23 V 2b 3.53 .
9 Mn 4e 24 V 2b 2.38 .
10 Mn 4e 11 Mn 4e 4.70 .
10 Mn 4e 12 Mn 4e 5.98 .
10 Mn 4e 13 Mn 2a 4.51 .
10 Mn 4e 14 Mn 2a 2.43 .
10 Mn 4e 15 Mn 4d 4.63 .
10 Mn 4e 16 Mn 4d 5.04 .
10 Mn 4e 17 Mn 4d 4.30 .
10 Mn 4e 18 Mn 4d 5.74 .
10 Mn 4e 19 V 4c 2.99 .
10 Mn 4e 20 V 4c 2.99 .
10 Mn 4e 21 V 4c 2.25 .
10 Mn 4e 22 V 4c 3.53 .
10 Mn 4e 23 V 2b 3.53 .
10 Mn 4e 24 V 2b 2.38 .
11 Mn 4e 12 Mn 4e 2.22 .
11 Mn 4e 13 Mn 2a 2.22 .
11 Mn 4e 14 Mn 2a 5.04 .
11 Mn 4e 15 Mn 4d 5.04 .
11 Mn 4e 16 Mn 4d 4.63 .
11 Mn 4e 17 Mn 4d 2.41 .
11 Mn 4e 18 Mn 4d 2.41 .
11 Mn 4e 19 V 4c 2.21 .
11 Mn 4e 20 V 4c 2.21 .
11 Mn 4e 21 V 4c 5.82 .
11 Mn 4e 22 V 4c 4.73 .
11 Mn 4e 23 V 2b 4.73 .
11 Mn 4e 24 V 2b 4.53 .
12 Mn 4e 13 Mn 2a 3.78 .
12 Mn 4e 14 Mn 2a 5.74 .
12 Mn 4e 15 Mn 4d 4.30 .
12 Mn 4e 16 Mn 4d 2.41 .
12 Mn 4e 17 Mn 4d 4.63 .
12 Mn 4e 18 Mn 4d 2.43 .
12 Mn 4e 19 V 4c 3.43 .
12 Mn 4e 20 V 4c 3.43 .
12 Mn 4e 21 V 4c 4.71 .
12 Mn 4e 22 V 4c 2.94 .
12 Mn 4e 23 V 2b 2.94 .
12 Mn 4e 24 V 2b 5.04 .
13 Mn 2a 14 Mn 2a 4.30 .
13 Mn 2a 15 Mn 4d 5.74 .
13 Mn 2a 16 Mn 4d 2.41 .
13 Mn 2a 17 Mn 4d 2.43 .
13 Mn 2a 18 Mn 4d 4.63 .
13 Mn 2a 19 V 4c 3.43 .
13 Mn 2a 20 V 4c 3.43 .
13 Mn 2a 21 V 4c 4.71 .
13 Mn 2a 22 V 4c 2.94 .
13 Mn 2a 23 V 2b 2.94 .
13 Mn 2a 24 V 2b 5.04 .
14 Mn 2a 15 Mn 4d 3.83 .
14 Mn 2a 16 Mn 4d 4.70 .
14 Mn 2a 17 Mn 4d 4.51 .
14 Mn 2a 18 Mn 4d 5.98 .
14 Mn 2a 19 V 4c 3.53 .
14 Mn 2a 20 V 4c 3.53 .
14 Mn 2a 21 V 4c 2.38 .
14 Mn 2a 22 V 4c 2.99 .
14 Mn 2a 23 V 2b 2.99 .
14 Mn 2a 24 V 2b 2.25 .
15 Mn 4d 16 Mn 4d 4.70 .
15 Mn 4d 17 Mn 4d 5.98 .
15 Mn 4d 18 Mn 4d 4.51 .
15 Mn 4d 19 V 4c 3.53 .
15 Mn 4d 20 V 4c 3.53 .
15 Mn 4d 21 V 4c 2.38 .
15 Mn 4d 22 V 4c 2.99 .
15 Mn 4d 23 V 2b 2.99 .
15 Mn 4d 24 V 2b 2.25 .
16 Mn 4d 17 Mn 4d 2.22 .
16 Mn 4d 18 Mn 4d 2.22 .
16 Mn 4d 19 V 4c 4.73 .
16 Mn 4d 20 V 4c 4.73 .
16 Mn 4d 21 V 4c 4.53 .
16 Mn 4d 22 V 4c 2.21 .
16 Mn 4d 23 V 2b 2.21 .
16 Mn 4d 24 V 2b 5.82 .
17 Mn 4d 18 Mn 4d 3.78 .
17 Mn 4d 19 V 4c 2.94 .
17 Mn 4d 20 V 4c 2.94 .
17 Mn 4d 21 V 4c 5.04 .
17 Mn 4d 22 V 4c 3.43 .
17 Mn 4d 23 V 2b 3.43 .
17 Mn 4d 24 V 2b 4.71 .
18 Mn 4d 19 V 4c 2.94 .
18 Mn 4d 20 V 4c 2.94 .
18 Mn 4d 21 V 4c 5.04 .
18 Mn 4d 22 V 4c 3.43 .
18 Mn 4d 23 V 2b 3.43 .
18 Mn 4d 24 V 2b 4.71 .
19 V 4c 20 V 4c 4.11 .
19 V 4c 21 V 4c 4.77 .
19 V 4c 22 V 4c 4.63 .
19 V 4c 23 V 2b 6.19 .
19 V 4c 24 V 2b 2.32 .
20 V 4c 21 V 4c 4.77 .
20 V 4c 22 V 4c 6.19 .
20 V 4c 23 V 2b 4.63 .
20 V 4c 24 V 2b 2.32 .
21 V 4c 22 V 4c 2.32 .
21 V 4c 23 V 2b 2.32 .
21 V 4c 24 V 2b 4.63 .
22 V 4c 23 V 2b 4.11 .
22 V 4c 24 V 2b 4.77 .
23 V 2b 24 V 2b 4.77 .
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-1217201
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