Material:

ZrTiMn4

ID:

MMD-2855

Explore database:

Compounds with the same formula: ZrTiMn4 (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

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

ZrTiMn4

The number of formula units per unit cell

2

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)

4.8423

b (Å)

4.8423

c (Å)

8.0427

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

163.318

Density (g/cm3)

7.297

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-220.2 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: ZrTiMn4

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

3.98 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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 2d 0.666667 0.333333 0.569237 -0.10 . .
2 Zr 2d 0.333333 0.666667 0.430763 -0.10 . .
3 Ti 2d 0.333333 0.666667 0.058894 -0.13 . .
4 Ti 2d 0.666667 0.333333 0.941106 -0.13 . .
5 Mn 6i 0.828760 0.171240 0.240691 0.43 . .
6 Mn 6i 0.828760 0.657519 0.240691 0.43 . .
7 Mn 6i 0.342481 0.171240 0.240691 0.43 . .
8 Mn 6i 0.171240 0.828760 0.759309 0.43 . .
9 Mn 6i 0.171240 0.342481 0.759309 0.43 . .
10 Mn 6i 0.657519 0.828760 0.759309 0.43 . .
11 Mn 1b 0.000000 0.000000 0.500000 1.28 . .
12 Mn 1a 0.000000 0.000000 0.000000 0.67 . .
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 2d 2 Zr 2d 3.01 .
1 Zr 2d 3 Ti 2d 4.83 .
1 Zr 2d 4 Ti 2d 2.99 .
1 Zr 2d 5 Mn 6i 2.97 .
1 Zr 2d 6 Mn 6i 2.97 .
1 Zr 2d 7 Mn 6i 2.97 .
1 Zr 2d 8 Mn 6i 2.86 .
1 Zr 2d 9 Mn 6i 2.86 .
1 Zr 2d 10 Mn 6i 2.86 .
1 Zr 2d 11 Mn 1b 2.85 .
1 Zr 2d 12 Mn 1a 4.45 .
2 Zr 2d 3 Ti 2d 2.99 .
2 Zr 2d 4 Ti 2d 4.83 .
2 Zr 2d 5 Mn 6i 2.86 .
2 Zr 2d 6 Mn 6i 2.86 .
2 Zr 2d 7 Mn 6i 2.86 .
2 Zr 2d 8 Mn 6i 2.97 .
2 Zr 2d 9 Mn 6i 2.97 .
2 Zr 2d 10 Mn 6i 2.97 .
2 Zr 2d 11 Mn 1b 2.85 .
2 Zr 2d 12 Mn 1a 4.45 .
3 Ti 2d 4 Ti 2d 2.95 .
3 Ti 2d 5 Mn 6i 2.83 .
3 Ti 2d 6 Mn 6i 2.83 .
3 Ti 2d 7 Mn 6i 2.83 .
3 Ti 2d 8 Mn 6i 2.77 .
3 Ti 2d 9 Mn 6i 2.77 .
3 Ti 2d 10 Mn 6i 2.77 .
3 Ti 2d 11 Mn 1b 4.52 .
3 Ti 2d 12 Mn 1a 2.84 .
4 Ti 2d 5 Mn 6i 2.77 .
4 Ti 2d 6 Mn 6i 2.77 .
4 Ti 2d 7 Mn 6i 2.77 .
4 Ti 2d 8 Mn 6i 2.83 .
4 Ti 2d 9 Mn 6i 2.83 .
4 Ti 2d 10 Mn 6i 2.83 .
4 Ti 2d 11 Mn 1b 4.52 .
4 Ti 2d 12 Mn 1a 2.84 .
5 Mn 6i 6 Mn 6i 2.35 .
5 Mn 6i 7 Mn 6i 2.35 .
5 Mn 6i 8 Mn 6i 4.75 .
5 Mn 6i 9 Mn 6i 4.13 .
5 Mn 6i 10 Mn 6i 4.13 .
5 Mn 6i 11 Mn 1b 2.53 .
5 Mn 6i 12 Mn 1a 2.41 .
6 Mn 6i 7 Mn 6i 2.35 .
6 Mn 6i 8 Mn 6i 4.13 .
6 Mn 6i 9 Mn 6i 4.75 .
6 Mn 6i 10 Mn 6i 4.13 .
6 Mn 6i 11 Mn 1b 2.53 .
6 Mn 6i 12 Mn 1a 2.41 .
7 Mn 6i 8 Mn 6i 4.13 .
7 Mn 6i 9 Mn 6i 4.13 .
7 Mn 6i 10 Mn 6i 4.75 .
7 Mn 6i 11 Mn 1b 2.53 .
7 Mn 6i 12 Mn 1a 2.41 .
8 Mn 6i 9 Mn 6i 2.35 .
8 Mn 6i 10 Mn 6i 2.35 .
8 Mn 6i 11 Mn 1b 2.53 .
8 Mn 6i 12 Mn 1a 2.41 .
9 Mn 6i 10 Mn 6i 2.35 .
9 Mn 6i 11 Mn 1b 2.53 .
9 Mn 6i 12 Mn 1a 2.41 .
10 Mn 6i 11 Mn 1b 2.53 .
10 Mn 6i 12 Mn 1a 2.41 .
11 Mn 1b 12 Mn 1a 4.02 .
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-1215230
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