Material:

Ti5Mn7

ID:

MMD-936

Explore database:

Compounds with the same formula: Ti5Mn7 (1 entry found)
Compounds with the same elements: Ti-Mn (2 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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Ti5Mn7

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.8041

b (Å)

4.8041

c (Å)

7.9091

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

158.085

Density (g/cm3)

6.554

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-237.5 meV/atom

Formation energy above hull

14.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ti5Mn7

1 entry found

Compounds with the same elements: Ti-Mn

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.85 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 2d 0.666667 0.333333 0.070614 -0.04 . .
2 Ti 2d 0.333333 0.666667 0.929386 -0.04 . .
3 Ti 2d 0.333333 0.666667 0.559996 -0.04 . .
4 Ti 2d 0.666667 0.333333 0.440004 -0.04 . .
5 Ti 1a 0.000000 0.000000 0.000000 -0.03 . .
6 Mn 6i 0.653405 0.826702 0.257077 0.15 . .
7 Mn 6i 0.173298 0.826702 0.257077 0.15 . .
8 Mn 6i 0.173298 0.346595 0.257077 0.15 . .
9 Mn 6i 0.346595 0.173298 0.742923 0.15 . .
10 Mn 6i 0.826702 0.173298 0.742923 0.15 . .
11 Mn 6i 0.826702 0.653405 0.742923 0.15 . .
12 Mn 1b 0.000000 0.000000 0.500000 0.22 . .
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 2d 2 Ti 2d 2.99 .
1 Ti 2d 3 Ti 2d 4.76 .
1 Ti 2d 4 Ti 2d 2.92 .
1 Ti 2d 5 Ti 1a 2.83 .
1 Ti 2d 6 Mn 6i 2.82 .
1 Ti 2d 7 Mn 6i 2.82 .
1 Ti 2d 8 Mn 6i 2.82 .
1 Ti 2d 9 Mn 6i 2.91 .
1 Ti 2d 10 Mn 6i 2.91 .
1 Ti 2d 11 Mn 6i 2.91 .
1 Ti 2d 12 Mn 1b 4.38 .
2 Ti 2d 3 Ti 2d 2.92 .
2 Ti 2d 4 Ti 2d 4.76 .
2 Ti 2d 5 Ti 1a 2.83 .
2 Ti 2d 6 Mn 6i 2.91 .
2 Ti 2d 7 Mn 6i 2.91 .
2 Ti 2d 8 Mn 6i 2.91 .
2 Ti 2d 9 Mn 6i 2.82 .
2 Ti 2d 10 Mn 6i 2.82 .
2 Ti 2d 11 Mn 6i 2.82 .
2 Ti 2d 12 Mn 1b 4.38 .
3 Ti 2d 4 Ti 2d 2.93 .
3 Ti 2d 5 Ti 1a 4.45 .
3 Ti 2d 6 Mn 6i 2.74 .
3 Ti 2d 7 Mn 6i 2.74 .
3 Ti 2d 8 Mn 6i 2.74 .
3 Ti 2d 9 Mn 6i 2.80 .
3 Ti 2d 10 Mn 6i 2.80 .
3 Ti 2d 11 Mn 6i 2.80 .
3 Ti 2d 12 Mn 1b 2.81 .
4 Ti 2d 5 Ti 1a 4.45 .
4 Ti 2d 6 Mn 6i 2.80 .
4 Ti 2d 7 Mn 6i 2.80 .
4 Ti 2d 8 Mn 6i 2.80 .
4 Ti 2d 9 Mn 6i 2.74 .
4 Ti 2d 10 Mn 6i 2.74 .
4 Ti 2d 11 Mn 6i 2.74 .
4 Ti 2d 12 Mn 1b 2.81 .
5 Ti 1a 6 Mn 6i 2.49 .
5 Ti 1a 7 Mn 6i 2.49 .
5 Ti 1a 8 Mn 6i 2.49 .
5 Ti 1a 9 Mn 6i 2.49 .
5 Ti 1a 10 Mn 6i 2.49 .
5 Ti 1a 11 Mn 6i 2.49 .
5 Ti 1a 12 Mn 1b 3.95 .
6 Mn 6i 7 Mn 6i 2.31 .
6 Mn 6i 8 Mn 6i 2.31 .
6 Mn 6i 9 Mn 6i 4.71 .
6 Mn 6i 10 Mn 6i 4.10 .
6 Mn 6i 11 Mn 6i 4.10 .
6 Mn 6i 12 Mn 1b 2.40 .
7 Mn 6i 8 Mn 6i 2.31 .
7 Mn 6i 9 Mn 6i 4.10 .
7 Mn 6i 10 Mn 6i 4.71 .
7 Mn 6i 11 Mn 6i 4.10 .
7 Mn 6i 12 Mn 1b 2.40 .
8 Mn 6i 9 Mn 6i 4.10 .
8 Mn 6i 10 Mn 6i 4.10 .
8 Mn 6i 11 Mn 6i 4.71 .
8 Mn 6i 12 Mn 1b 2.40 .
9 Mn 6i 10 Mn 6i 2.31 .
9 Mn 6i 11 Mn 6i 2.31 .
9 Mn 6i 12 Mn 1b 2.40 .
10 Mn 6i 11 Mn 6i 2.31 .
10 Mn 6i 12 Mn 1b 2.40 .
11 Mn 6i 12 Mn 1b 2.40 .
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-1217189
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