Material:

ZrCoGe

ID:

MMD-1744

Explore database:

Compounds with the same formula: ZrCoGe (1 entry found)
Compounds with the same elements: Zr-Co-Ge (5 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrCoGe

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.5690

b (Å)

3.9397

c (Å)

7.2591

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

187.866

Density (g/cm3)

7.877

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-708.7 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: ZrCoGe

1 entry found

Compounds with the same elements: Zr-Co-Ge

5 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Ge system

No entries found

Binary compounds in Co-Ge system

27 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 Zr 4c 0.250000 0.009363 0.800992 -0.00 . .
2 Zr 4c 0.250000 0.509363 0.699008 -0.00 . .
3 Zr 4c 0.750000 0.990637 0.199008 -0.00 . .
4 Zr 4c 0.750000 0.490637 0.300992 -0.00 . .
5 Co 4c 0.250000 0.141198 0.431214 0.00 . .
6 Co 4c 0.250000 0.641198 0.068786 -0.00 . .
7 Co 4c 0.750000 0.858802 0.568786 0.00 . .
8 Co 4c 0.750000 0.358802 0.931214 -0.00 . .
9 Ge 4c 0.250000 0.774067 0.394791 0.00 . .
10 Ge 4c 0.250000 0.274067 0.105209 0.00 . .
11 Ge 4c 0.750000 0.225933 0.605209 0.00 . .
12 Ge 4c 0.750000 0.725933 0.894791 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 Zr 4c 2 Zr 4c 2.10 .
1 Zr 4c 3 Zr 4c 4.38 .
1 Zr 4c 4 Zr 4c 5.25 .
1 Zr 4c 5 Co 4c 2.73 .
1 Zr 4c 6 Co 4c 2.43 .
1 Zr 4c 7 Co 4c 3.74 .
1 Zr 4c 8 Co 4c 3.68 .
1 Zr 4c 9 Ge 4c 3.09 .
1 Zr 4c 10 Ge 4c 2.44 .
1 Zr 4c 11 Ge 4c 3.68 .
1 Zr 4c 12 Ge 4c 3.54 .
2 Zr 4c 3 Zr 4c 5.25 .
2 Zr 4c 4 Zr 4c 4.38 .
2 Zr 4c 5 Co 4c 2.43 .
2 Zr 4c 6 Co 4c 2.73 .
2 Zr 4c 7 Co 4c 3.68 .
2 Zr 4c 8 Co 4c 3.74 .
2 Zr 4c 9 Ge 4c 2.44 .
2 Zr 4c 10 Ge 4c 3.09 .
2 Zr 4c 11 Ge 4c 3.54 .
2 Zr 4c 12 Ge 4c 3.68 .
3 Zr 4c 4 Zr 4c 2.10 .
3 Zr 4c 5 Co 4c 3.74 .
3 Zr 4c 6 Co 4c 3.68 .
3 Zr 4c 7 Co 4c 2.73 .
3 Zr 4c 8 Co 4c 2.43 .
3 Zr 4c 9 Ge 4c 3.68 .
3 Zr 4c 10 Ge 4c 3.54 .
3 Zr 4c 11 Ge 4c 3.09 .
3 Zr 4c 12 Ge 4c 2.44 .
4 Zr 4c 5 Co 4c 3.68 .
4 Zr 4c 6 Co 4c 3.74 .
4 Zr 4c 7 Co 4c 2.43 .
4 Zr 4c 8 Co 4c 2.73 .
4 Zr 4c 9 Ge 4c 3.54 .
4 Zr 4c 10 Ge 4c 3.68 .
4 Zr 4c 11 Ge 4c 2.44 .
4 Zr 4c 12 Ge 4c 3.09 .
5 Co 4c 6 Co 4c 3.29 .
5 Co 4c 7 Co 4c 3.61 .
5 Co 4c 8 Co 4c 4.97 .
5 Co 4c 9 Ge 4c 1.47 .
5 Co 4c 10 Ge 4c 2.42 .
5 Co 4c 11 Ge 4c 3.53 .
5 Co 4c 12 Ge 4c 4.98 .
6 Co 4c 7 Co 4c 4.97 .
6 Co 4c 8 Co 4c 3.61 .
6 Co 4c 9 Ge 4c 2.42 .
6 Co 4c 10 Ge 4c 1.47 .
6 Co 4c 11 Ge 4c 4.98 .
6 Co 4c 12 Ge 4c 3.53 .
7 Co 4c 8 Co 4c 3.29 .
7 Co 4c 9 Ge 4c 3.53 .
7 Co 4c 10 Ge 4c 4.98 .
7 Co 4c 11 Ge 4c 1.47 .
7 Co 4c 12 Ge 4c 2.42 .
8 Co 4c 9 Ge 4c 4.98 .
8 Co 4c 10 Ge 4c 3.53 .
8 Co 4c 11 Ge 4c 2.42 .
8 Co 4c 12 Ge 4c 1.47 .
9 Ge 4c 10 Ge 4c 2.88 .
9 Ge 4c 11 Ge 4c 4.04 .
9 Ge 4c 12 Ge 4c 4.90 .
10 Ge 4c 11 Ge 4c 4.90 .
10 Ge 4c 12 Ge 4c 4.04 .
11 Ge 4c 12 Ge 4c 2.88 .
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-1103148
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