Material:

YCo3

ID:

MMD-1342

Explore database:

Compounds with the same formula: YCo3 (2 entries found)
Compounds with the same elements: Y-Co (18 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

YCo3

The number of formula units per unit cell

6

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.9832

b (Å)

4.9832

c (Å)

16.1180

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

346.628

Density (g/cm3)

7.637

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-159.1 meV/atom

Formation energy above hull

0.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: YCo3

2 entries found

Compounds with the same elements: Y-Co

18 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.00 μB/cell

Averaged magnetic moment

0.88 μB/atom

Magnetic polarization, Js = μ0Ms

0.71 T (= 565.0 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 Y 4f 0.333333 0.666667 0.959789 -0.20 . .
2 Y 4f 0.666667 0.333333 0.040211 -0.20 . .
3 Y 4f 0.666667 0.333333 0.459789 -0.20 . .
4 Y 4f 0.333333 0.666667 0.540211 -0.20 . .
5 Y 2d 0.333333 0.666667 0.750000 -0.16 . .
6 Y 2d 0.666667 0.333333 0.250000 -0.16 . .
7 Co 12k 0.166182 0.833818 0.371733 1.33 . .
8 Co 12k 0.166182 0.332364 0.371733 1.33 . .
9 Co 12k 0.667636 0.833818 0.371733 1.33 . .
10 Co 12k 0.833818 0.166182 0.628267 1.33 . .
11 Co 12k 0.833818 0.667636 0.628267 1.33 . .
12 Co 12k 0.332364 0.166182 0.628267 1.33 . .
13 Co 12k 0.833818 0.166182 0.871733 1.33 . .
14 Co 12k 0.833818 0.667636 0.871733 1.33 . .
15 Co 12k 0.332364 0.166182 0.871733 1.33 . .
16 Co 12k 0.166182 0.833818 0.128267 1.33 . .
17 Co 12k 0.166182 0.332364 0.128267 1.33 . .
18 Co 12k 0.667636 0.833818 0.128267 1.33 . .
19 Co 2c 0.333333 0.666667 0.250000 1.47 . .
20 Co 2c 0.666667 0.333333 0.750000 1.47 . .
21 Co 2b 0.000000 0.000000 0.250000 1.55 . .
22 Co 2b 0.000000 0.000000 0.750000 1.55 . .
23 Co 2a 0.000000 0.000000 0.500000 1.33 . .
24 Co 2a 0.000000 0.000000 0.000000 1.33 . .
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 Y 4f 2 Y 4f 3.16 .
1 Y 4f 3 Y 4f 8.56 .
1 Y 4f 4 Y 4f 6.76 .
1 Y 4f 5 Y 2d 3.38 .
1 Y 4f 6 Y 2d 5.49 .
1 Y 4f 7 Co 12k 6.79 .
1 Y 4f 8 Co 12k 6.79 .
1 Y 4f 9 Co 12k 6.79 .
1 Y 4f 10 Co 12k 5.90 .
1 Y 4f 11 Co 12k 5.90 .
1 Y 4f 12 Co 12k 5.90 .
1 Y 4f 13 Co 12k 2.87 .
1 Y 4f 14 Co 12k 2.87 .
1 Y 4f 15 Co 12k 2.87 .
1 Y 4f 16 Co 12k 3.07 .
1 Y 4f 17 Co 12k 3.07 .
1 Y 4f 18 Co 12k 3.07 .
1 Y 4f 19 Co 2c 4.68 .
1 Y 4f 20 Co 2c 4.44 .
1 Y 4f 21 Co 2b 5.49 .
1 Y 4f 22 Co 2b 4.44 .
1 Y 4f 23 Co 2a 7.95 .
1 Y 4f 24 Co 2a 2.95 .
2 Y 4f 3 Y 4f 6.76 .
2 Y 4f 4 Y 4f 8.56 .
2 Y 4f 5 Y 2d 5.49 .
2 Y 4f 6 Y 2d 3.38 .
2 Y 4f 7 Co 12k 5.90 .
2 Y 4f 8 Co 12k 5.90 .
2 Y 4f 9 Co 12k 5.90 .
2 Y 4f 10 Co 12k 6.79 .
2 Y 4f 11 Co 12k 6.79 .
2 Y 4f 12 Co 12k 6.79 .
2 Y 4f 13 Co 12k 3.07 .
2 Y 4f 14 Co 12k 3.07 .
2 Y 4f 15 Co 12k 3.07 .
2 Y 4f 16 Co 12k 2.87 .
2 Y 4f 17 Co 12k 2.87 .
2 Y 4f 18 Co 12k 2.87 .
2 Y 4f 19 Co 2c 4.44 .
2 Y 4f 20 Co 2c 4.68 .
2 Y 4f 21 Co 2b 4.44 .
2 Y 4f 22 Co 2b 5.49 .
2 Y 4f 23 Co 2a 7.95 .
2 Y 4f 24 Co 2a 2.95 .
3 Y 4f 4 Y 4f 3.16 .
3 Y 4f 5 Y 2d 5.49 .
3 Y 4f 6 Y 2d 3.38 .
3 Y 4f 7 Co 12k 2.87 .
3 Y 4f 8 Co 12k 2.87 .
3 Y 4f 9 Co 12k 2.87 .
3 Y 4f 10 Co 12k 3.07 .
3 Y 4f 11 Co 12k 3.07 .
3 Y 4f 12 Co 12k 3.07 .
3 Y 4f 13 Co 12k 6.79 .
3 Y 4f 14 Co 12k 6.79 .
3 Y 4f 15 Co 12k 6.79 .
3 Y 4f 16 Co 12k 5.90 .
3 Y 4f 17 Co 12k 5.90 .
3 Y 4f 18 Co 12k 5.90 .
3 Y 4f 19 Co 2c 4.44 .
3 Y 4f 20 Co 2c 4.68 .
3 Y 4f 21 Co 2b 4.44 .
3 Y 4f 22 Co 2b 5.49 .
3 Y 4f 23 Co 2a 2.95 .
3 Y 4f 24 Co 2a 7.95 .
4 Y 4f 5 Y 2d 3.38 .
4 Y 4f 6 Y 2d 5.49 .
4 Y 4f 7 Co 12k 3.07 .
4 Y 4f 8 Co 12k 3.07 .
4 Y 4f 9 Co 12k 3.07 .
4 Y 4f 10 Co 12k 2.87 .
4 Y 4f 11 Co 12k 2.87 .
4 Y 4f 12 Co 12k 2.87 .
4 Y 4f 13 Co 12k 5.90 .
4 Y 4f 14 Co 12k 5.90 .
4 Y 4f 15 Co 12k 5.90 .
4 Y 4f 16 Co 12k 6.79 .
4 Y 4f 17 Co 12k 6.79 .
4 Y 4f 18 Co 12k 6.79 .
4 Y 4f 19 Co 2c 4.68 .
4 Y 4f 20 Co 2c 4.44 .
4 Y 4f 21 Co 2b 5.49 .
4 Y 4f 22 Co 2b 4.44 .
4 Y 4f 23 Co 2a 2.95 .
4 Y 4f 24 Co 2a 7.95 .
5 Y 2d 6 Y 2d 8.56 .
5 Y 2d 7 Co 12k 6.27 .
5 Y 2d 8 Co 12k 6.27 .
5 Y 2d 9 Co 12k 6.27 .
5 Y 2d 10 Co 12k 3.17 .
5 Y 2d 11 Co 12k 3.17 .
5 Y 2d 12 Co 12k 3.17 .
5 Y 2d 13 Co 12k 3.17 .
5 Y 2d 14 Co 12k 3.17 .
5 Y 2d 15 Co 12k 3.17 .
5 Y 2d 16 Co 12k 6.27 .
5 Y 2d 17 Co 12k 6.27 .
5 Y 2d 18 Co 12k 6.27 .
5 Y 2d 19 Co 2c 8.06 .
5 Y 2d 20 Co 2c 2.88 .
5 Y 2d 21 Co 2b 8.56 .
5 Y 2d 22 Co 2b 2.88 .
5 Y 2d 23 Co 2a 4.95 .
5 Y 2d 24 Co 2a 4.95 .
6 Y 2d 7 Co 12k 3.17 .
6 Y 2d 8 Co 12k 3.17 .
6 Y 2d 9 Co 12k 3.17 .
6 Y 2d 10 Co 12k 6.27 .
6 Y 2d 11 Co 12k 6.27 .
6 Y 2d 12 Co 12k 6.27 .
6 Y 2d 13 Co 12k 6.27 .
6 Y 2d 14 Co 12k 6.27 .
6 Y 2d 15 Co 12k 6.27 .
6 Y 2d 16 Co 12k 3.17 .
6 Y 2d 17 Co 12k 3.17 .
6 Y 2d 18 Co 12k 3.17 .
6 Y 2d 19 Co 2c 2.88 .
6 Y 2d 20 Co 2c 8.06 .
6 Y 2d 21 Co 2b 2.88 .
6 Y 2d 22 Co 2b 8.56 .
6 Y 2d 23 Co 2a 4.95 .
6 Y 2d 24 Co 2a 4.95 .
7 Co 12k 8 Co 12k 2.48 .
7 Co 12k 9 Co 12k 2.48 .
7 Co 12k 10 Co 12k 5.03 .
7 Co 12k 11 Co 12k 4.38 .
7 Co 12k 12 Co 12k 4.38 .
7 Co 12k 13 Co 12k 8.55 .
7 Co 12k 14 Co 12k 8.19 .
7 Co 12k 15 Co 12k 8.19 .
7 Co 12k 16 Co 12k 3.92 .
7 Co 12k 17 Co 12k 4.64 .
7 Co 12k 18 Co 12k 4.64 .
7 Co 12k 19 Co 2c 2.44 .
7 Co 12k 20 Co 2c 6.59 .
7 Co 12k 21 Co 2b 2.43 .
7 Co 12k 22 Co 2b 6.26 .
7 Co 12k 23 Co 2a 2.52 .
7 Co 12k 24 Co 2a 6.16 .
8 Co 12k 9 Co 12k 2.48 .
8 Co 12k 10 Co 12k 4.38 .
8 Co 12k 11 Co 12k 5.03 .
8 Co 12k 12 Co 12k 4.38 .
8 Co 12k 13 Co 12k 8.19 .
8 Co 12k 14 Co 12k 8.55 .
8 Co 12k 15 Co 12k 8.19 .
8 Co 12k 16 Co 12k 4.64 .
8 Co 12k 17 Co 12k 3.92 .
8 Co 12k 18 Co 12k 4.64 .
8 Co 12k 19 Co 2c 2.44 .
8 Co 12k 20 Co 2c 6.59 .
8 Co 12k 21 Co 2b 2.43 .
8 Co 12k 22 Co 2b 6.26 .
8 Co 12k 23 Co 2a 2.52 .
8 Co 12k 24 Co 2a 6.16 .
9 Co 12k 10 Co 12k 4.38 .
9 Co 12k 11 Co 12k 4.38 .
9 Co 12k 12 Co 12k 5.03 .
9 Co 12k 13 Co 12k 8.19 .
9 Co 12k 14 Co 12k 8.19 .
9 Co 12k 15 Co 12k 8.55 .
9 Co 12k 16 Co 12k 4.64 .
9 Co 12k 17 Co 12k 4.64 .
9 Co 12k 18 Co 12k 3.92 .
9 Co 12k 19 Co 2c 2.44 .
9 Co 12k 20 Co 2c 6.59 .
9 Co 12k 21 Co 2b 2.43 .
9 Co 12k 22 Co 2b 6.26 .
9 Co 12k 23 Co 2a 2.52 .
9 Co 12k 24 Co 2a 6.16 .
10 Co 12k 11 Co 12k 2.48 .
10 Co 12k 12 Co 12k 2.48 .
10 Co 12k 13 Co 12k 3.92 .
10 Co 12k 14 Co 12k 4.64 .
10 Co 12k 15 Co 12k 4.64 .
10 Co 12k 16 Co 12k 8.55 .
10 Co 12k 17 Co 12k 8.19 .
10 Co 12k 18 Co 12k 8.19 .
10 Co 12k 19 Co 2c 6.59 .
10 Co 12k 20 Co 2c 2.44 .
10 Co 12k 21 Co 2b 6.26 .
10 Co 12k 22 Co 2b 2.43 .
10 Co 12k 23 Co 2a 2.52 .
10 Co 12k 24 Co 2a 6.16 .
11 Co 12k 12 Co 12k 2.48 .
11 Co 12k 13 Co 12k 4.64 .
11 Co 12k 14 Co 12k 3.92 .
11 Co 12k 15 Co 12k 4.64 .
11 Co 12k 16 Co 12k 8.19 .
11 Co 12k 17 Co 12k 8.55 .
11 Co 12k 18 Co 12k 8.19 .
11 Co 12k 19 Co 2c 6.59 .
11 Co 12k 20 Co 2c 2.44 .
11 Co 12k 21 Co 2b 6.26 .
11 Co 12k 22 Co 2b 2.43 .
11 Co 12k 23 Co 2a 2.52 .
11 Co 12k 24 Co 2a 6.16 .
12 Co 12k 13 Co 12k 4.64 .
12 Co 12k 14 Co 12k 4.64 .
12 Co 12k 15 Co 12k 3.92 .
12 Co 12k 16 Co 12k 8.19 .
12 Co 12k 17 Co 12k 8.19 .
12 Co 12k 18 Co 12k 8.55 .
12 Co 12k 19 Co 2c 6.59 .
12 Co 12k 20 Co 2c 2.44 .
12 Co 12k 21 Co 2b 6.26 .
12 Co 12k 22 Co 2b 2.43 .
12 Co 12k 23 Co 2a 2.52 .
12 Co 12k 24 Co 2a 6.16 .
13 Co 12k 14 Co 12k 2.48 .
13 Co 12k 15 Co 12k 2.48 .
13 Co 12k 16 Co 12k 5.03 .
13 Co 12k 17 Co 12k 4.38 .
13 Co 12k 18 Co 12k 4.38 .
13 Co 12k 19 Co 2c 6.59 .
13 Co 12k 20 Co 2c 2.44 .
13 Co 12k 21 Co 2b 6.26 .
13 Co 12k 22 Co 2b 2.43 .
13 Co 12k 23 Co 2a 6.16 .
13 Co 12k 24 Co 2a 2.52 .
14 Co 12k 15 Co 12k 2.48 .
14 Co 12k 16 Co 12k 4.38 .
14 Co 12k 17 Co 12k 5.03 .
14 Co 12k 18 Co 12k 4.38 .
14 Co 12k 19 Co 2c 6.59 .
14 Co 12k 20 Co 2c 2.44 .
14 Co 12k 21 Co 2b 6.26 .
14 Co 12k 22 Co 2b 2.43 .
14 Co 12k 23 Co 2a 6.16 .
14 Co 12k 24 Co 2a 2.52 .
15 Co 12k 16 Co 12k 4.38 .
15 Co 12k 17 Co 12k 4.38 .
15 Co 12k 18 Co 12k 5.03 .
15 Co 12k 19 Co 2c 6.59 .
15 Co 12k 20 Co 2c 2.44 .
15 Co 12k 21 Co 2b 6.26 .
15 Co 12k 22 Co 2b 2.43 .
15 Co 12k 23 Co 2a 6.16 .
15 Co 12k 24 Co 2a 2.52 .
16 Co 12k 17 Co 12k 2.48 .
16 Co 12k 18 Co 12k 2.48 .
16 Co 12k 19 Co 2c 2.44 .
16 Co 12k 20 Co 2c 6.59 .
16 Co 12k 21 Co 2b 2.43 .
16 Co 12k 22 Co 2b 6.26 .
16 Co 12k 23 Co 2a 6.16 .
16 Co 12k 24 Co 2a 2.52 .
17 Co 12k 18 Co 12k 2.48 .
17 Co 12k 19 Co 2c 2.44 .
17 Co 12k 20 Co 2c 6.59 .
17 Co 12k 21 Co 2b 2.43 .
17 Co 12k 22 Co 2b 6.26 .
17 Co 12k 23 Co 2a 6.16 .
17 Co 12k 24 Co 2a 2.52 .
18 Co 12k 19 Co 2c 2.44 .
18 Co 12k 20 Co 2c 6.59 .
18 Co 12k 21 Co 2b 2.43 .
18 Co 12k 22 Co 2b 6.26 .
18 Co 12k 23 Co 2a 6.16 .
18 Co 12k 24 Co 2a 2.52 .
19 Co 2c 20 Co 2c 8.56 .
19 Co 2c 21 Co 2b 2.88 .
19 Co 2c 22 Co 2b 8.56 .
19 Co 2c 23 Co 2a 4.95 .
19 Co 2c 24 Co 2a 4.95 .
20 Co 2c 21 Co 2b 8.56 .
20 Co 2c 22 Co 2b 2.88 .
20 Co 2c 23 Co 2a 4.95 .
20 Co 2c 24 Co 2a 4.95 .
21 Co 2b 22 Co 2b 8.06 .
21 Co 2b 23 Co 2a 4.03 .
21 Co 2b 24 Co 2a 4.03 .
22 Co 2b 23 Co 2a 4.03 .
22 Co 2b 24 Co 2a 4.03 .
23 Co 2a 24 Co 2a 8.06 .
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) = (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-1192425
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