Material:

Zr3TiMn8

ID:

MMD-2857

Explore database:

Compounds with the same formula: Zr3TiMn8 (1 entry found)
Compounds with the same elements: Zr-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

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Zr3TiMn8

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

8

Structure search

MP

Lattice parameters:

a (Å)

4.8683

b (Å)

4.8683

c (Å)

8.1605

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

167.498

Density (g/cm3)

7.545

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-203.3 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: Zr3TiMn8

1 entry found

Compounds with the same elements: Zr-Ti-Mn

2 entries found

Binary compounds in Zr-Ti system

No entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Ti-Mn system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.50 μB/cell

Averaged magnetic moment

0.38 μB/atom

Magnetic polarization, Js = μ0Ms

0.31 T (= 246.7 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 Zr 1c 0.666667 0.333333 0.441797 -0.10 . .
2 Zr 1c 0.666667 0.333333 0.063675 -0.12 . .
3 Zr 1a 0.000000 0.000000 0.931208 -0.11 . .
4 Ti 1a 0.000000 0.000000 0.563554 -0.21 . .
5 Mn 1b 0.333333 0.666667 0.501386 1.03 . .
6 Mn 1b 0.333333 0.666667 0.999907 1.23 . .
7 Mn 3d 0.502508 0.005016 0.745817 0.50 . .
8 Mn 3d 0.502508 0.497492 0.745817 0.50 . .
9 Mn 3d 0.994984 0.497492 0.745817 0.50 . .
10 Mn 3d 0.162934 0.325869 0.253669 0.49 . .
11 Mn 3d 0.162934 0.837066 0.253669 0.49 . .
12 Mn 3d 0.674131 0.837066 0.253669 0.49 . .
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 Zr 1c 2 Zr 1c 3.09 .
1 Zr 1c 3 Zr 1a 4.88 .
1 Zr 1c 4 Ti 1a 2.98 .
1 Zr 1c 5 Mn 1b 2.85 .
1 Zr 1c 6 Mn 1b 4.57 .
1 Zr 1c 7 Mn 3d 2.84 .
1 Zr 1c 8 Mn 3d 2.84 .
1 Zr 1c 9 Mn 3d 2.84 .
1 Zr 1c 10 Mn 3d 2.88 .
1 Zr 1c 11 Mn 3d 2.88 .
1 Zr 1c 12 Mn 3d 2.88 .
2 Zr 1c 3 Zr 1a 3.01 .
2 Zr 1c 4 Ti 1a 4.95 .
2 Zr 1c 5 Mn 1b 4.55 .
2 Zr 1c 6 Mn 1b 2.86 .
2 Zr 1c 7 Mn 3d 2.94 .
2 Zr 1c 8 Mn 3d 2.94 .
2 Zr 1c 9 Mn 3d 2.94 .
2 Zr 1c 10 Mn 3d 2.89 .
2 Zr 1c 11 Mn 3d 2.89 .
2 Zr 1c 12 Mn 3d 2.89 .
3 Zr 1a 4 Ti 1a 3.00 .
3 Zr 1a 5 Mn 1b 4.49 .
3 Zr 1a 6 Mn 1b 2.87 .
3 Zr 1a 7 Mn 3d 2.87 .
3 Zr 1a 8 Mn 3d 2.87 .
3 Zr 1a 9 Mn 3d 2.87 .
3 Zr 1a 10 Mn 3d 2.97 .
3 Zr 1a 11 Mn 3d 2.97 .
3 Zr 1a 12 Mn 3d 2.97 .
4 Ti 1a 5 Mn 1b 2.86 .
4 Ti 1a 6 Mn 1b 4.54 .
4 Ti 1a 7 Mn 3d 2.85 .
4 Ti 1a 8 Mn 3d 2.85 .
4 Ti 1a 9 Mn 3d 2.85 .
4 Ti 1a 10 Mn 3d 2.88 .
4 Ti 1a 11 Mn 3d 2.88 .
4 Ti 1a 12 Mn 3d 2.88 .
5 Mn 1b 6 Mn 1b 4.07 .
5 Mn 1b 7 Mn 3d 2.45 .
5 Mn 1b 8 Mn 3d 2.45 .
5 Mn 1b 9 Mn 3d 2.45 .
5 Mn 1b 10 Mn 3d 2.48 .
5 Mn 1b 11 Mn 3d 2.48 .
5 Mn 1b 12 Mn 3d 2.48 .
6 Mn 1b 7 Mn 3d 2.52 .
6 Mn 1b 8 Mn 3d 2.52 .
6 Mn 1b 9 Mn 3d 2.52 .
6 Mn 1b 10 Mn 3d 2.52 .
6 Mn 1b 11 Mn 3d 2.52 .
6 Mn 1b 12 Mn 3d 2.52 .
7 Mn 3d 8 Mn 3d 2.40 .
7 Mn 3d 9 Mn 3d 2.40 .
7 Mn 3d 10 Mn 3d 4.89 .
7 Mn 3d 11 Mn 3d 4.26 .
7 Mn 3d 12 Mn 3d 4.26 .
8 Mn 3d 9 Mn 3d 2.40 .
8 Mn 3d 10 Mn 3d 4.26 .
8 Mn 3d 11 Mn 3d 4.89 .
8 Mn 3d 12 Mn 3d 4.26 .
9 Mn 3d 10 Mn 3d 4.26 .
9 Mn 3d 11 Mn 3d 4.26 .
9 Mn 3d 12 Mn 3d 4.89 .
10 Mn 3d 11 Mn 3d 2.38 .
10 Mn 3d 12 Mn 3d 2.38 .
11 Mn 3d 12 Mn 3d 2.38 .
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-1215398
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