Material:

Co5Ge

ID:

MMD-815

Explore database:

Compounds with the same formula: Co5Ge (5 entries found)
Compounds with the same elements: Co-Ge (27 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

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Co5Ge

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

18

Structure search

AGA search

Lattice parameters:

a (Å)

7.5620

b (Å)

8.1830

c (Å)

4.3370

α (deg.)

90.000

β (deg.)

90.038

γ (deg.)

90.000

Volume (Å3)

268.373

Density (g/cm3)

9.091

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-39.6 meV/atom

Formation energy above hull

27.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co5Ge

5 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.52 μB/cell

Averaged magnetic moment

1.15 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.32 MJ/m3 (= 0.54 meV/cell)

Magnetic anisotropy constant, Kb-c

0.15 MJ/m3 (= 0.26 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.17 MJ/m3 (= -0.28 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.53

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 1a 0.990170 0.000000 0.978780 1.50 . .
2 Co 1b 0.155100 0.500000 0.150840 1.22 . .
3 Co 2c 0.983170 0.751410 0.311750 1.42 . .
4 Co 2c 0.983170 0.248590 0.311750 1.42 . .
5 Co 1b 0.328550 0.500000 0.651620 1.46 . .
6 Co 2c 0.819020 0.250590 0.822450 1.44 . .
7 Co 2c 0.819020 0.749410 0.822450 1.44 . .
8 Co 2c 0.655880 0.745340 0.312310 1.54 . .
9 Co 2c 0.655880 0.254660 0.312310 1.54 . .
10 Co 2c 0.153660 0.247600 0.819960 1.35 . .
11 Co 2c 0.153660 0.752400 0.819960 1.35 . .
12 Co 2c 0.494240 0.749930 0.816480 1.48 . .
13 Co 2c 0.494240 0.250070 0.816480 1.48 . .
14 Co 1a 0.154710 0.000000 0.483350 1.34 . .
15 Co 1b 0.818350 0.500000 0.149750 1.44 . .
16 Co 1a 0.321360 0.000000 0.975710 1.51 . .
17 Co 1b 0.490320 0.500000 0.149330 1.45 . .
18 Co 1a 0.487970 0.000000 0.481740 1.36 . .
19 Co 1b 0.653580 0.500000 0.649080 1.62 . .
20 Co 1a 0.652750 0.000000 0.981950 1.52 . .
21 Ge 2c 0.321260 0.248790 0.316390 -0.05 . .
22 Ge 2c 0.321260 0.751210 0.316390 -0.05 . .
23 Ge 1b 0.988010 0.500000 0.652280 -0.05 . .
24 Ge 1a 0.820520 0.000000 0.483380 -0.05 . .
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 Co 1a 2 Co 1b 4.34 .
1 Co 1a 3 Co 2c 2.50 .
1 Co 1a 4 Co 2c 2.50 .
1 Co 1a 5 Co 1b 5.03 .
1 Co 1a 6 Co 2c 2.52 .
1 Co 1a 7 Co 2c 2.52 .
1 Co 1a 8 Co 2c 3.58 .
1 Co 1a 9 Co 2c 3.58 .
1 Co 1a 10 Co 2c 2.47 .
1 Co 1a 11 Co 2c 2.47 .
1 Co 1a 12 Co 2c 4.33 .
1 Co 1a 13 Co 2c 4.33 .
1 Co 1a 14 Co 1a 2.48 .
1 Co 1a 15 Co 1b 4.36 .
1 Co 1a 16 Co 1a 2.50 .
1 Co 1a 17 Co 1b 5.62 .
1 Co 1a 18 Co 1a 4.34 .
1 Co 1a 19 Co 1b 5.03 .
1 Co 1a 20 Co 1a 2.55 .
1 Co 1a 21 Ge 2c 3.54 .
1 Co 1a 22 Ge 2c 3.54 .
1 Co 1a 23 Ge 1b 4.33 .
1 Co 1a 24 Ge 1a 2.50 .
2 Co 1b 3 Co 2c 2.53 .
2 Co 1b 4 Co 2c 2.53 .
2 Co 1b 5 Co 1b 2.53 .
2 Co 1b 6 Co 2c 3.56 .
2 Co 1b 7 Co 2c 3.56 .
2 Co 1b 8 Co 2c 4.33 .
2 Co 1b 9 Co 2c 4.33 .
2 Co 1b 10 Co 2c 2.52 .
2 Co 1b 11 Co 2c 2.52 .
2 Co 1b 12 Co 2c 3.59 .
2 Co 1b 13 Co 2c 3.59 .
2 Co 1b 14 Co 1a 4.34 .
2 Co 1b 15 Co 1b 2.55 .
2 Co 1b 16 Co 1a 4.35 .
2 Co 1b 17 Co 1b 2.53 .
2 Co 1b 18 Co 1a 5.01 .
2 Co 1b 19 Co 1b 4.34 .
2 Co 1b 20 Co 1a 5.61 .
2 Co 1b 21 Ge 2c 2.51 .
2 Co 1b 22 Ge 2c 2.51 .
2 Co 1b 23 Ge 1b 2.50 .
2 Co 1b 24 Ge 1a 5.02 .
3 Co 2c 4 Co 2c 4.07 .
3 Co 2c 5 Co 1b 3.64 .
3 Co 2c 6 Co 2c 4.77 .
3 Co 2c 7 Co 2c 2.46 .
3 Co 2c 8 Co 2c 2.48 .
3 Co 2c 9 Co 2c 4.76 .
3 Co 2c 10 Co 2c 4.76 .
3 Co 2c 11 Co 2c 2.49 .
3 Co 2c 12 Co 2c 4.27 .
3 Co 2c 13 Co 2c 5.91 .
3 Co 2c 14 Co 1a 2.52 .
3 Co 2c 15 Co 1b 2.51 .
3 Co 2c 16 Co 1a 3.58 .
3 Co 2c 17 Co 1b 4.31 .
3 Co 2c 18 Co 1a 4.33 .
3 Co 2c 19 Co 1b 3.55 .
3 Co 2c 20 Co 1a 3.52 .
3 Co 2c 21 Ge 2c 4.81 .
3 Co 2c 22 Ge 2c 2.56 .
3 Co 2c 23 Ge 1b 2.53 .
3 Co 2c 24 Ge 1a 2.49 .
4 Co 2c 5 Co 1b 3.64 .
4 Co 2c 6 Co 2c 2.46 .
4 Co 2c 7 Co 2c 4.77 .
4 Co 2c 8 Co 2c 4.76 .
4 Co 2c 9 Co 2c 2.48 .
4 Co 2c 10 Co 2c 2.49 .
4 Co 2c 11 Co 2c 4.76 .
4 Co 2c 12 Co 2c 5.91 .
4 Co 2c 13 Co 2c 4.27 .
4 Co 2c 14 Co 1a 2.52 .
4 Co 2c 15 Co 1b 2.51 .
4 Co 2c 16 Co 1a 3.58 .
4 Co 2c 17 Co 1b 4.31 .
4 Co 2c 18 Co 1a 4.33 .
4 Co 2c 19 Co 1b 3.55 .
4 Co 2c 20 Co 1a 3.52 .
4 Co 2c 21 Ge 2c 2.56 .
4 Co 2c 22 Ge 2c 4.81 .
4 Co 2c 23 Ge 1b 2.53 .
4 Co 2c 24 Ge 1a 2.49 .
5 Co 1b 6 Co 2c 4.30 .
5 Co 1b 7 Co 2c 4.30 .
5 Co 1b 8 Co 2c 3.51 .
5 Co 1b 9 Co 2c 3.51 .
5 Co 1b 10 Co 2c 2.56 .
5 Co 1b 11 Co 2c 2.56 .
5 Co 1b 12 Co 2c 2.50 .
5 Co 1b 13 Co 2c 2.50 .
5 Co 1b 14 Co 1a 4.36 .
5 Co 1b 15 Co 1b 4.29 .
5 Co 1b 16 Co 1a 4.33 .
5 Co 1b 17 Co 1b 2.48 .
5 Co 1b 18 Co 1a 4.33 .
5 Co 1b 19 Co 1b 2.46 .
5 Co 1b 20 Co 1a 4.98 .
5 Co 1b 21 Ge 2c 2.52 .
5 Co 1b 22 Ge 2c 2.52 .
5 Co 1b 23 Ge 1b 2.58 .
5 Co 1b 24 Ge 1a 5.58 .
6 Co 2c 7 Co 2c 4.08 .
6 Co 2c 8 Co 2c 4.74 .
6 Co 2c 9 Co 2c 2.46 .
6 Co 2c 10 Co 2c 2.53 .
6 Co 2c 11 Co 2c 4.80 .
6 Co 2c 12 Co 2c 4.77 .
6 Co 2c 13 Co 2c 2.46 .
6 Co 2c 14 Co 1a 3.58 .
6 Co 2c 15 Co 1b 2.49 .
6 Co 2c 16 Co 1a 4.34 .
6 Co 2c 17 Co 1b 3.52 .
6 Co 2c 18 Co 1a 3.56 .
6 Co 2c 19 Co 1b 2.51 .
6 Co 2c 20 Co 1a 2.50 .
6 Co 2c 21 Ge 2c 4.33 .
6 Co 2c 22 Ge 2c 5.96 .
6 Co 2c 23 Ge 1b 2.52 .
6 Co 2c 24 Ge 1a 2.52 .
7 Co 2c 8 Co 2c 2.46 .
7 Co 2c 9 Co 2c 4.74 .
7 Co 2c 10 Co 2c 4.80 .
7 Co 2c 11 Co 2c 2.53 .
7 Co 2c 12 Co 2c 2.46 .
7 Co 2c 13 Co 2c 4.77 .
7 Co 2c 14 Co 1a 3.58 .
7 Co 2c 15 Co 1b 2.49 .
7 Co 2c 16 Co 1a 4.34 .
7 Co 2c 17 Co 1b 3.52 .
7 Co 2c 18 Co 1a 3.56 .
7 Co 2c 19 Co 1b 2.51 .
7 Co 2c 20 Co 1a 2.50 .
7 Co 2c 21 Ge 2c 5.96 .
7 Co 2c 22 Ge 2c 4.33 .
7 Co 2c 23 Ge 1b 2.52 .
7 Co 2c 24 Ge 1a 2.52 .
8 Co 2c 9 Co 2c 4.02 .
8 Co 2c 10 Co 2c 5.94 .
8 Co 2c 11 Co 2c 4.33 .
8 Co 2c 12 Co 2c 2.47 .
8 Co 2c 13 Co 2c 4.75 .
8 Co 2c 14 Co 1a 4.37 .
8 Co 2c 15 Co 1b 2.46 .
8 Co 2c 16 Co 1a 3.59 .
8 Co 2c 17 Co 1b 2.47 .
8 Co 2c 18 Co 1a 2.55 .
8 Co 2c 19 Co 1b 2.48 .
8 Co 2c 20 Co 1a 2.53 .
8 Co 2c 21 Ge 2c 4.79 .
8 Co 2c 22 Ge 2c 2.53 .
8 Co 2c 23 Ge 1b 3.54 .
8 Co 2c 24 Ge 1a 2.54 .
9 Co 2c 10 Co 2c 4.33 .
9 Co 2c 11 Co 2c 5.94 .
9 Co 2c 12 Co 2c 4.75 .
9 Co 2c 13 Co 2c 2.47 .
9 Co 2c 14 Co 1a 4.37 .
9 Co 2c 15 Co 1b 2.46 .
9 Co 2c 16 Co 1a 3.59 .
9 Co 2c 17 Co 1b 2.47 .
9 Co 2c 18 Co 1a 2.55 .
9 Co 2c 19 Co 1b 2.48 .
9 Co 2c 20 Co 1a 2.53 .
9 Co 2c 21 Ge 2c 2.53 .
9 Co 2c 22 Ge 2c 4.79 .
9 Co 2c 23 Ge 1b 3.54 .
9 Co 2c 24 Ge 1a 2.54 .
10 Co 2c 11 Co 2c 4.05 .
10 Co 2c 12 Co 2c 4.82 .
10 Co 2c 13 Co 2c 2.58 .
10 Co 2c 14 Co 1a 2.50 .
10 Co 2c 15 Co 1b 3.57 .
10 Co 2c 16 Co 1a 2.48 .
10 Co 2c 17 Co 1b 3.58 .
10 Co 2c 18 Co 1a 3.56 .
10 Co 2c 19 Co 1b 4.37 .
10 Co 2c 20 Co 1a 4.34 .
10 Co 2c 21 Ge 2c 2.50 .
10 Co 2c 22 Ge 2c 4.77 .
10 Co 2c 23 Ge 1b 2.52 .
10 Co 2c 24 Ge 1a 3.55 .
11 Co 2c 12 Co 2c 2.58 .
11 Co 2c 13 Co 2c 4.82 .
11 Co 2c 14 Co 1a 2.50 .
11 Co 2c 15 Co 1b 3.57 .
11 Co 2c 16 Co 1a 2.48 .
11 Co 2c 17 Co 1b 3.58 .
11 Co 2c 18 Co 1a 3.56 .
11 Co 2c 19 Co 1b 4.37 .
11 Co 2c 20 Co 1a 4.34 .
11 Co 2c 21 Ge 2c 4.77 .
11 Co 2c 22 Ge 2c 2.50 .
11 Co 2c 23 Ge 1b 2.52 .
11 Co 2c 24 Ge 1a 3.55 .
12 Co 2c 13 Co 2c 4.09 .
12 Co 2c 14 Co 1a 3.59 .
12 Co 2c 15 Co 1b 3.50 .
12 Co 2c 16 Co 1a 2.52 .
12 Co 2c 17 Co 1b 2.50 .
12 Co 2c 18 Co 1a 2.51 .
12 Co 2c 19 Co 1b 2.48 .
12 Co 2c 20 Co 1a 2.48 .
12 Co 2c 21 Ge 2c 4.80 .
12 Co 2c 22 Ge 2c 2.53 .
12 Co 2c 23 Ge 1b 4.32 .
12 Co 2c 24 Ge 1a 3.52 .
13 Co 2c 14 Co 1a 3.59 .
13 Co 2c 15 Co 1b 3.50 .
13 Co 2c 16 Co 1a 2.52 .
13 Co 2c 17 Co 1b 2.50 .
13 Co 2c 18 Co 1a 2.51 .
13 Co 2c 19 Co 1b 2.48 .
13 Co 2c 20 Co 1a 2.48 .
13 Co 2c 21 Ge 2c 2.53 .
13 Co 2c 22 Ge 2c 4.80 .
13 Co 2c 23 Ge 1b 4.32 .
13 Co 2c 24 Ge 1a 3.52 .
14 Co 1a 15 Co 1b 5.03 .
14 Co 1a 16 Co 1a 2.48 .
14 Co 1a 17 Co 1b 5.03 .
14 Co 1a 18 Co 1a 2.52 .
14 Co 1a 19 Co 1b 5.61 .
14 Co 1a 20 Co 1a 4.34 .
14 Co 1a 21 Ge 2c 2.50 .
14 Co 1a 22 Ge 2c 2.50 .
14 Co 1a 23 Ge 1b 4.34 .
14 Co 1a 24 Ge 1a 2.53 .
15 Co 1b 16 Co 1a 5.61 .
15 Co 1b 17 Co 1b 2.48 .
15 Co 1b 18 Co 1a 5.01 .
15 Co 1b 19 Co 1b 2.50 .
15 Co 1b 20 Co 1a 4.34 .
15 Co 1b 21 Ge 2c 4.35 .
15 Co 1b 22 Ge 2c 4.35 .
15 Co 1b 23 Ge 1b 2.51 .
15 Co 1b 24 Ge 1a 4.34 .
16 Co 1a 17 Co 1b 4.35 .
16 Co 1a 18 Co 1a 2.49 .
16 Co 1a 19 Co 1b 5.01 .
16 Co 1a 20 Co 1a 2.51 .
16 Co 1a 21 Ge 2c 2.52 .
16 Co 1a 22 Ge 2c 2.52 .
16 Co 1a 23 Ge 1b 5.01 .
16 Co 1a 24 Ge 1a 4.34 .
17 Co 1b 18 Co 1a 4.34 .
17 Co 1b 19 Co 1b 2.49 .
17 Co 1b 20 Co 1a 4.33 .
17 Co 1b 21 Ge 2c 2.53 .
17 Co 1b 22 Ge 2c 2.53 .
17 Co 1b 23 Ge 1b 4.34 .
17 Co 1b 24 Ge 1a 5.01 .
18 Co 1a 19 Co 1b 4.34 .
18 Co 1a 20 Co 1a 2.50 .
18 Co 1a 21 Ge 2c 2.50 .
18 Co 1a 22 Ge 2c 2.50 .
18 Co 1a 23 Ge 1b 5.62 .
18 Co 1a 24 Ge 1a 2.51 .
19 Co 1b 20 Co 1a 4.34 .
19 Co 1b 21 Ge 2c 3.55 .
19 Co 1b 22 Ge 2c 3.55 .
19 Co 1b 23 Ge 1b 2.53 .
19 Co 1b 24 Ge 1a 4.34 .
20 Co 1a 21 Ge 2c 3.54 .
20 Co 1a 22 Ge 2c 3.54 .
20 Co 1a 23 Ge 1b 5.02 .
20 Co 1a 24 Ge 1a 2.51 .
21 Ge 2c 22 Ge 2c 4.07 .
21 Ge 2c 23 Ge 1b 3.56 .
21 Ge 2c 24 Ge 1a 4.35 .
22 Ge 2c 23 Ge 1b 3.56 .
22 Ge 2c 24 Ge 1a 4.35 .
23 Ge 1b 24 Ge 1a 4.35 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (1, 1, 1) 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

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