Material:

Sc2CoGe2

ID:

MMD-1800

Explore database:

Compounds with the same formula: Sc2CoGe2 (1 entry found)
Compounds with the same elements: Sc-Co-Ge (6 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Sc2CoGe2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

10.0610

b (Å)

4.0346

c (Å)

9.6115

α (deg.)

90.000

β (deg.)

118.389

γ (deg.)

90.000

Volume (Å3)

343.238

Density (g/cm3)

5.692

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-751.9 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: Sc2CoGe2

1 entry found

Compounds with the same elements: Sc-Co-Ge

6 entries found

Binary compounds in Sc-Co system

4 entries found

Binary compounds in Sc-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 Sc 4i 0.995800 0.000000 0.668497 -0.00 . .
2 Sc 4i 0.004200 0.000000 0.331503 -0.00 . .
3 Sc 4i 0.317721 0.500000 0.895315 -0.00 . .
4 Sc 4i 0.682279 0.500000 0.104685 -0.00 . .
5 Sc 4i 0.495800 0.500000 0.668497 -0.00 . .
6 Sc 4i 0.504200 0.500000 0.331503 -0.00 . .
7 Sc 4i 0.817721 0.000000 0.895315 -0.00 . .
8 Sc 4i 0.182279 0.000000 0.104685 -0.00 . .
9 Co 4i 0.724011 0.000000 0.370192 0.00 . .
10 Co 4i 0.275989 0.000000 0.629808 0.00 . .
11 Co 4i 0.224011 0.500000 0.370192 0.00 . .
12 Co 4i 0.775989 0.500000 0.629808 0.00 . .
13 Ge 4i 0.147595 0.500000 0.573757 -0.00 . .
14 Ge 4i 0.852405 0.500000 0.426243 -0.00 . .
15 Ge 4i 0.017794 0.500000 0.873349 0.00 . .
16 Ge 4i 0.982206 0.500000 0.126651 0.00 . .
17 Ge 4i 0.647595 0.000000 0.573757 -0.00 . .
18 Ge 4i 0.352405 0.000000 0.426243 -0.00 . .
19 Ge 4i 0.517794 0.000000 0.873349 0.00 . .
20 Ge 4i 0.482206 0.000000 0.126651 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 Sc 4i 2 Sc 4i 3.28 .
1 Sc 4i 3 Sc 4i 3.55 .
1 Sc 4i 4 Sc 4i 5.21 .
1 Sc 4i 5 Sc 4i 5.42 .
1 Sc 4i 6 Sc 4i 4.88 .
1 Sc 4i 7 Sc 4i 3.42 .
1 Sc 4i 8 Sc 4i 3.69 .
1 Sc 4i 9 Co 4i 2.87 .
1 Sc 4i 10 Co 4i 3.01 .
1 Sc 4i 11 Co 4i 4.88 .
1 Sc 4i 12 Co 4i 2.88 .
1 Sc 4i 13 Ge 4i 2.92 .
1 Sc 4i 14 Ge 4i 2.89 .
1 Sc 4i 15 Ge 4i 2.75 .
1 Sc 4i 16 Ge 4i 4.90 .
1 Sc 4i 17 Ge 4i 3.17 .
1 Sc 4i 18 Ge 4i 5.12 .
1 Sc 4i 19 Ge 4i 4.65 .
1 Sc 4i 20 Ge 4i 4.78 .
2 Sc 4i 3 Sc 4i 5.21 .
2 Sc 4i 4 Sc 4i 3.55 .
2 Sc 4i 5 Sc 4i 4.88 .
2 Sc 4i 6 Sc 4i 5.42 .
2 Sc 4i 7 Sc 4i 3.69 .
2 Sc 4i 8 Sc 4i 3.42 .
2 Sc 4i 9 Co 4i 3.01 .
2 Sc 4i 10 Co 4i 2.87 .
2 Sc 4i 11 Co 4i 2.88 .
2 Sc 4i 12 Co 4i 4.88 .
2 Sc 4i 13 Ge 4i 2.89 .
2 Sc 4i 14 Ge 4i 2.92 .
2 Sc 4i 15 Ge 4i 4.90 .
2 Sc 4i 16 Ge 4i 2.75 .
2 Sc 4i 17 Ge 4i 5.12 .
2 Sc 4i 18 Ge 4i 3.17 .
2 Sc 4i 19 Ge 4i 4.78 .
2 Sc 4i 20 Ge 4i 4.65 .
3 Sc 4i 4 Sc 4i 3.24 .
3 Sc 4i 5 Sc 4i 3.42 .
3 Sc 4i 6 Sc 4i 3.69 .
3 Sc 4i 7 Sc 4i 5.42 .
3 Sc 4i 8 Sc 4i 3.55 .
3 Sc 4i 9 Co 4i 4.89 .
3 Sc 4i 10 Co 4i 3.12 .
3 Sc 4i 11 Co 4i 4.67 .
3 Sc 4i 12 Co 4i 4.80 .
3 Sc 4i 13 Ge 4i 2.73 .
3 Sc 4i 14 Ge 4i 4.71 .
3 Sc 4i 15 Ge 4i 2.92 .
3 Sc 4i 16 Ge 4i 4.85 .
3 Sc 4i 17 Ge 4i 5.86 .
3 Sc 4i 18 Ge 4i 5.10 .
3 Sc 4i 19 Ge 4i 2.93 .
3 Sc 4i 20 Ge 4i 2.87 .
4 Sc 4i 5 Sc 4i 3.69 .
4 Sc 4i 6 Sc 4i 3.42 .
4 Sc 4i 7 Sc 4i 3.55 .
4 Sc 4i 8 Sc 4i 5.42 .
4 Sc 4i 9 Co 4i 3.12 .
4 Sc 4i 10 Co 4i 4.89 .
4 Sc 4i 11 Co 4i 4.80 .
4 Sc 4i 12 Co 4i 4.67 .
4 Sc 4i 13 Ge 4i 4.71 .
4 Sc 4i 14 Ge 4i 2.73 .
4 Sc 4i 15 Ge 4i 4.85 .
4 Sc 4i 16 Ge 4i 2.92 .
4 Sc 4i 17 Ge 4i 5.10 .
4 Sc 4i 18 Ge 4i 5.86 .
4 Sc 4i 19 Ge 4i 2.87 .
4 Sc 4i 20 Ge 4i 2.93 .
5 Sc 4i 6 Sc 4i 3.28 .
5 Sc 4i 7 Sc 4i 3.55 .
5 Sc 4i 8 Sc 4i 5.21 .
5 Sc 4i 9 Co 4i 4.88 .
5 Sc 4i 10 Co 4i 2.88 .
5 Sc 4i 11 Co 4i 2.87 .
5 Sc 4i 12 Co 4i 3.01 .
5 Sc 4i 13 Ge 4i 3.17 .
5 Sc 4i 14 Ge 4i 5.12 .
5 Sc 4i 15 Ge 4i 4.65 .
5 Sc 4i 16 Ge 4i 4.78 .
5 Sc 4i 17 Ge 4i 2.92 .
5 Sc 4i 18 Ge 4i 2.89 .
5 Sc 4i 19 Ge 4i 2.75 .
5 Sc 4i 20 Ge 4i 4.90 .
6 Sc 4i 7 Sc 4i 5.21 .
6 Sc 4i 8 Sc 4i 3.55 .
6 Sc 4i 9 Co 4i 2.88 .
6 Sc 4i 10 Co 4i 4.88 .
6 Sc 4i 11 Co 4i 3.01 .
6 Sc 4i 12 Co 4i 2.87 .
6 Sc 4i 13 Ge 4i 5.12 .
6 Sc 4i 14 Ge 4i 3.17 .
6 Sc 4i 15 Ge 4i 4.78 .
6 Sc 4i 16 Ge 4i 4.65 .
6 Sc 4i 17 Ge 4i 2.89 .
6 Sc 4i 18 Ge 4i 2.92 .
6 Sc 4i 19 Ge 4i 4.90 .
6 Sc 4i 20 Ge 4i 2.75 .
7 Sc 4i 8 Sc 4i 3.24 .
7 Sc 4i 9 Co 4i 4.67 .
7 Sc 4i 10 Co 4i 4.80 .
7 Sc 4i 11 Co 4i 4.89 .
7 Sc 4i 12 Co 4i 3.12 .
7 Sc 4i 13 Ge 4i 5.86 .
7 Sc 4i 14 Ge 4i 5.10 .
7 Sc 4i 15 Ge 4i 2.93 .
7 Sc 4i 16 Ge 4i 2.87 .
7 Sc 4i 17 Ge 4i 2.73 .
7 Sc 4i 18 Ge 4i 4.71 .
7 Sc 4i 19 Ge 4i 2.92 .
7 Sc 4i 20 Ge 4i 4.85 .
8 Sc 4i 9 Co 4i 4.80 .
8 Sc 4i 10 Co 4i 4.67 .
8 Sc 4i 11 Co 4i 3.12 .
8 Sc 4i 12 Co 4i 4.89 .
8 Sc 4i 13 Ge 4i 5.10 .
8 Sc 4i 14 Ge 4i 5.86 .
8 Sc 4i 15 Ge 4i 2.87 .
8 Sc 4i 16 Ge 4i 2.93 .
8 Sc 4i 17 Ge 4i 4.71 .
8 Sc 4i 18 Ge 4i 2.73 .
8 Sc 4i 19 Ge 4i 4.85 .
8 Sc 4i 20 Ge 4i 2.92 .
9 Co 4i 10 Co 4i 4.89 .
9 Co 4i 11 Co 4i 5.42 .
9 Co 4i 12 Co 4i 3.05 .
9 Co 4i 13 Ge 4i 4.26 .
9 Co 4i 14 Ge 4i 2.32 .
9 Co 4i 15 Ge 4i 4.75 .
9 Co 4i 16 Ge 4i 4.70 .
9 Co 4i 17 Ge 4i 2.42 .
9 Co 4i 18 Ge 4i 4.02 .
9 Co 4i 19 Ge 4i 4.21 .
9 Co 4i 20 Ge 4i 2.45 .
10 Co 4i 11 Co 4i 3.05 .
10 Co 4i 12 Co 4i 5.42 .
10 Co 4i 13 Ge 4i 2.32 .
10 Co 4i 14 Ge 4i 4.26 .
10 Co 4i 15 Ge 4i 4.70 .
10 Co 4i 16 Ge 4i 4.75 .
10 Co 4i 17 Ge 4i 4.02 .
10 Co 4i 18 Ge 4i 2.42 .
10 Co 4i 19 Ge 4i 2.45 .
10 Co 4i 20 Ge 4i 4.21 .
11 Co 4i 12 Co 4i 4.89 .
11 Co 4i 13 Ge 4i 2.42 .
11 Co 4i 14 Ge 4i 4.02 .
11 Co 4i 15 Ge 4i 4.21 .
11 Co 4i 16 Ge 4i 2.45 .
11 Co 4i 17 Ge 4i 4.26 .
11 Co 4i 18 Ge 4i 2.32 .
11 Co 4i 19 Ge 4i 4.75 .
11 Co 4i 20 Ge 4i 4.70 .
12 Co 4i 13 Ge 4i 4.02 .
12 Co 4i 14 Ge 4i 2.42 .
12 Co 4i 15 Ge 4i 2.45 .
12 Co 4i 16 Ge 4i 4.21 .
12 Co 4i 17 Ge 4i 2.32 .
12 Co 4i 18 Ge 4i 4.26 .
12 Co 4i 19 Ge 4i 4.70 .
12 Co 4i 20 Ge 4i 4.75 .
13 Ge 4i 14 Ge 4i 2.61 .
13 Ge 4i 15 Ge 4i 3.68 .
13 Ge 4i 16 Ge 4i 3.80 .
13 Ge 4i 17 Ge 4i 5.42 .
13 Ge 4i 18 Ge 4i 3.62 .
13 Ge 4i 19 Ge 4i 4.00 .
13 Ge 4i 20 Ge 4i 5.16 .
14 Ge 4i 15 Ge 4i 3.80 .
14 Ge 4i 16 Ge 4i 3.68 .
14 Ge 4i 17 Ge 4i 3.62 .
14 Ge 4i 18 Ge 4i 5.42 .
14 Ge 4i 19 Ge 4i 5.16 .
14 Ge 4i 20 Ge 4i 4.00 .
15 Ge 4i 16 Ge 4i 2.62 .
15 Ge 4i 17 Ge 4i 4.00 .
15 Ge 4i 18 Ge 4i 5.16 .
15 Ge 4i 19 Ge 4i 5.42 .
15 Ge 4i 20 Ge 4i 4.58 .
16 Ge 4i 17 Ge 4i 5.16 .
16 Ge 4i 18 Ge 4i 4.00 .
16 Ge 4i 19 Ge 4i 4.58 .
16 Ge 4i 20 Ge 4i 5.42 .
17 Ge 4i 18 Ge 4i 2.61 .
17 Ge 4i 19 Ge 4i 3.68 .
17 Ge 4i 20 Ge 4i 3.80 .
18 Ge 4i 19 Ge 4i 3.80 .
18 Ge 4i 20 Ge 4i 3.68 .
19 Ge 4i 20 Ge 4i 2.62 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1205523
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: