Material:

Zr2Fe12P7

ID:

MMD-2389

Explore database:

Compounds with the same formula: Zr2Fe12P7 (1 entry found)
Compounds with the same elements: Zr-Fe-P (3 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

174

Hermann-Mauguin

P-6

Hall

P -6

Point group

-6

Structure data:

Normalized formula

Zr2Fe12P7

The number of formula units per unit cell

1

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

8.8436

b (Å)

8.8436

c (Å)

3.5963

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

243.580

Density (g/cm3)

7.290

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-743.7 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: Zr2Fe12P7

1 entry found

Compounds with the same elements: Zr-Fe-P

3 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Fe-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.94 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.04 T (= 31.8 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 1a 0.000000 0.000000 0.000000 -0.01 . .
2 Zr 1d 0.333333 0.666667 0.500000 -0.00 . .
3 Fe 3j 0.096482 0.394714 0.000000 -0.25 . .
4 Fe 3j 0.298232 0.903518 0.000000 -0.25 . .
5 Fe 3j 0.605286 0.701768 0.000000 -0.25 . .
6 Fe 3j 0.822348 0.609072 0.000000 -0.19 . .
7 Fe 3j 0.786724 0.177652 0.000000 -0.19 . .
8 Fe 3j 0.390928 0.213276 0.000000 -0.19 . .
9 Fe 3k 0.051209 0.770015 0.500000 -0.22 . .
10 Fe 3k 0.718807 0.948791 0.500000 -0.22 . .
11 Fe 3k 0.229985 0.281193 0.500000 -0.22 . .
12 Fe 3k 0.882762 0.430229 0.500000 1.02 . .
13 Fe 3k 0.547467 0.117238 0.500000 1.02 . .
14 Fe 3k 0.569771 0.452533 0.500000 1.02 . .
15 P 3j 0.079732 0.632104 0.000000 0.00 . .
16 P 3j 0.552372 0.920268 0.000000 0.00 . .
17 P 3j 0.367896 0.447628 0.000000 0.00 . .
18 P 3k 0.780710 0.737058 0.500000 -0.00 . .
19 P 3k 0.956348 0.219290 0.500000 -0.00 . .
20 P 3k 0.262942 0.043652 0.500000 -0.00 . .
21 P 1e 0.666667 0.333333 0.000000 -0.01 . .
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 1a 2 Zr 1d 5.41 .
1 Zr 1a 3 Fe 3j 3.15 .
1 Zr 1a 4 Fe 3j 3.15 .
1 Zr 1a 5 Fe 3j 3.15 .
1 Zr 1a 6 Fe 3j 3.00 .
1 Zr 1a 7 Fe 3j 3.00 .
1 Zr 1a 8 Fe 3j 3.00 .
1 Zr 1a 9 Fe 3k 2.91 .
1 Zr 1a 10 Fe 3k 2.91 .
1 Zr 1a 11 Fe 3k 2.91 .
1 Zr 1a 12 Fe 3k 4.77 .
1 Zr 1a 13 Fe 3k 4.77 .
1 Zr 1a 14 Fe 3k 4.77 .
1 Zr 1a 15 P 3j 3.66 .
1 Zr 1a 16 P 3j 3.66 .
1 Zr 1a 17 P 3j 3.66 .
1 Zr 1a 18 P 3k 2.81 .
1 Zr 1a 19 P 3k 2.81 .
1 Zr 1a 20 P 3k 2.81 .
1 Zr 1a 21 P 1e 5.11 .
2 Zr 1d 3 Fe 3j 2.89 .
2 Zr 1d 4 Fe 3j 2.89 .
2 Zr 1d 5 Fe 3j 2.89 .
2 Zr 1d 6 Fe 3j 4.65 .
2 Zr 1d 7 Fe 3j 4.65 .
2 Zr 1d 8 Fe 3j 4.65 .
2 Zr 1d 9 Fe 3k 3.06 .
2 Zr 1d 10 Fe 3k 3.06 .
2 Zr 1d 11 Fe 3k 3.06 .
2 Zr 1d 12 Fe 3k 3.45 .
2 Zr 1d 13 Fe 3k 3.45 .
2 Zr 1d 14 Fe 3k 3.45 .
2 Zr 1d 15 P 3j 2.77 .
2 Zr 1d 16 P 3j 2.77 .
2 Zr 1d 17 P 3j 2.77 .
2 Zr 1d 18 P 3k 3.68 .
2 Zr 1d 19 P 3k 3.68 .
2 Zr 1d 20 P 3k 3.68 .
2 Zr 1d 21 P 1e 5.41 .
3 Fe 3j 4 Fe 3j 3.92 .
3 Fe 3j 5 Fe 3j 3.92 .
3 Fe 3j 6 Fe 3j 3.75 .
3 Fe 3j 7 Fe 3j 2.44 .
3 Fe 3j 8 Fe 3j 3.68 .
3 Fe 3j 9 Fe 3k 3.97 .
3 Fe 3j 10 Fe 3k 4.10 .
3 Fe 3j 11 Fe 3k 2.61 .
3 Fe 3j 12 Fe 3k 2.74 .
3 Fe 3j 13 Fe 3k 4.57 .
3 Fe 3j 14 Fe 3k 4.34 .
3 Fe 3j 15 P 3j 2.18 .
3 Fe 3j 16 P 3j 4.37 .
3 Fe 3j 17 P 3j 2.20 .
3 Fe 3j 18 P 3k 5.35 .
3 Fe 3j 19 P 3k 2.29 .
3 Fe 3j 20 P 3k 4.43 .
3 Fe 3j 21 P 1e 3.56 .
4 Fe 3j 5 Fe 3j 3.92 .
4 Fe 3j 6 Fe 3j 3.68 .
4 Fe 3j 7 Fe 3j 3.75 .
4 Fe 3j 8 Fe 3j 2.44 .
4 Fe 3j 9 Fe 3k 2.61 .
4 Fe 3j 10 Fe 3k 3.97 .
4 Fe 3j 11 Fe 3k 4.10 .
4 Fe 3j 12 Fe 3k 4.34 .
4 Fe 3j 13 Fe 3k 2.74 .
4 Fe 3j 14 Fe 3k 4.57 .
4 Fe 3j 15 P 3j 2.20 .
4 Fe 3j 16 P 3j 2.18 .
4 Fe 3j 17 P 3j 4.37 .
4 Fe 3j 18 P 3k 4.43 .
4 Fe 3j 19 P 3k 5.35 .
4 Fe 3j 20 P 3k 2.29 .
4 Fe 3j 21 P 1e 3.56 .
5 Fe 3j 6 Fe 3j 2.44 .
5 Fe 3j 7 Fe 3j 3.68 .
5 Fe 3j 8 Fe 3j 3.75 .
5 Fe 3j 9 Fe 3k 4.10 .
5 Fe 3j 10 Fe 3k 2.61 .
5 Fe 3j 11 Fe 3k 3.97 .
5 Fe 3j 12 Fe 3k 4.57 .
5 Fe 3j 13 Fe 3k 4.34 .
5 Fe 3j 14 Fe 3k 2.74 .
5 Fe 3j 15 P 3j 4.37 .
5 Fe 3j 16 P 3j 2.20 .
5 Fe 3j 17 P 3j 2.18 .
5 Fe 3j 18 P 3k 2.29 .
5 Fe 3j 19 P 3k 4.43 .
5 Fe 3j 20 P 3k 5.35 .
5 Fe 3j 21 P 1e 3.56 .
6 Fe 3j 7 Fe 3j 3.67 .
6 Fe 3j 8 Fe 3j 3.67 .
6 Fe 3j 9 Fe 3k 2.54 .
6 Fe 3j 10 Fe 3k 3.98 .
6 Fe 3j 11 Fe 3k 4.89 .
6 Fe 3j 12 Fe 3k 2.62 .
6 Fe 3j 13 Fe 3k 4.18 .
6 Fe 3j 14 Fe 3k 2.65 .
6 Fe 3j 15 P 3j 2.18 .
6 Fe 3j 16 P 3j 4.45 .
6 Fe 3j 17 P 3j 3.53 .
6 Fe 3j 18 P 3k 2.25 .
6 Fe 3j 19 P 3k 4.54 .
6 Fe 3j 20 P 3k 4.27 .
6 Fe 3j 21 P 1e 2.12 .
7 Fe 3j 8 Fe 3j 3.67 .
7 Fe 3j 9 Fe 3k 4.89 .
7 Fe 3j 10 Fe 3k 2.54 .
7 Fe 3j 11 Fe 3k 3.98 .
7 Fe 3j 12 Fe 3k 2.65 .
7 Fe 3j 13 Fe 3k 2.62 .
7 Fe 3j 14 Fe 3k 4.18 .
7 Fe 3j 15 P 3j 3.53 .
7 Fe 3j 16 P 3j 2.18 .
7 Fe 3j 17 P 3j 4.45 .
7 Fe 3j 18 P 3k 4.27 .
7 Fe 3j 19 P 3k 2.25 .
7 Fe 3j 20 P 3k 4.54 .
7 Fe 3j 21 P 1e 2.12 .
8 Fe 3j 9 Fe 3k 3.98 .
8 Fe 3j 10 Fe 3k 4.89 .
8 Fe 3j 11 Fe 3k 2.54 .
8 Fe 3j 12 Fe 3k 4.18 .
8 Fe 3j 13 Fe 3k 2.65 .
8 Fe 3j 14 Fe 3k 2.62 .
8 Fe 3j 15 P 3j 4.45 .
8 Fe 3j 16 P 3j 3.53 .
8 Fe 3j 17 P 3j 2.18 .
8 Fe 3j 18 P 3k 4.54 .
8 Fe 3j 19 P 3k 4.27 .
8 Fe 3j 20 P 3k 2.25 .
8 Fe 3j 21 P 1e 2.12 .
9 Fe 3k 10 Fe 3k 3.97 .
9 Fe 3k 11 Fe 3k 3.97 .
9 Fe 3k 12 Fe 3k 2.60 .
9 Fe 3k 13 Fe 3k 3.90 .
9 Fe 3k 14 Fe 3k 3.75 .
9 Fe 3k 15 P 3j 2.26 .
9 Fe 3k 16 P 3j 4.33 .
9 Fe 3k 17 P 3j 5.21 .
9 Fe 3k 18 P 3k 2.26 .
9 Fe 3k 19 P 3k 4.45 .
9 Fe 3k 20 P 3k 2.20 .
9 Fe 3k 21 P 1e 4.07 .
10 Fe 3k 11 Fe 3k 3.97 .
10 Fe 3k 12 Fe 3k 3.75 .
10 Fe 3k 13 Fe 3k 2.60 .
10 Fe 3k 14 Fe 3k 3.90 .
10 Fe 3k 15 P 3j 5.21 .
10 Fe 3k 16 P 3j 2.26 .
10 Fe 3k 17 P 3j 4.33 .
10 Fe 3k 18 P 3k 2.20 .
10 Fe 3k 19 P 3k 2.26 .
10 Fe 3k 20 P 3k 4.45 .
10 Fe 3k 21 P 1e 4.07 .
11 Fe 3k 12 Fe 3k 3.90 .
11 Fe 3k 13 Fe 3k 3.75 .
11 Fe 3k 14 Fe 3k 2.60 .
11 Fe 3k 15 P 3j 4.33 .
11 Fe 3k 16 P 3j 5.21 .
11 Fe 3k 17 P 3j 2.26 .
11 Fe 3k 18 P 3k 4.45 .
11 Fe 3k 19 P 3k 2.20 .
11 Fe 3k 20 P 3k 2.26 .
11 Fe 3k 21 P 1e 4.07 .
12 Fe 3k 13 Fe 3k 2.87 .
12 Fe 3k 14 Fe 3k 2.87 .
12 Fe 3k 15 P 3j 2.52 .
12 Fe 3k 16 P 3j 4.35 .
12 Fe 3k 17 P 3j 4.58 .
12 Fe 3k 18 P 3k 3.26 .
12 Fe 3k 19 P 3k 2.26 .
12 Fe 3k 20 P 3k 4.74 .
12 Fe 3k 21 P 1e 2.45 .
13 Fe 3k 14 Fe 3k 2.87 .
13 Fe 3k 15 P 3j 4.58 .
13 Fe 3k 16 P 3j 2.52 .
13 Fe 3k 17 P 3j 4.35 .
13 Fe 3k 18 P 3k 4.74 .
13 Fe 3k 19 P 3k 3.26 .
13 Fe 3k 20 P 3k 2.26 .
13 Fe 3k 21 P 1e 2.45 .
14 Fe 3k 15 P 3j 4.35 .
14 Fe 3k 16 P 3j 4.58 .
14 Fe 3k 17 P 3j 2.52 .
14 Fe 3k 18 P 3k 2.26 .
14 Fe 3k 19 P 3k 4.74 .
14 Fe 3k 20 P 3k 3.26 .
14 Fe 3k 21 P 1e 2.45 .
15 P 3j 16 P 3j 3.65 .
15 P 3j 17 P 3j 3.65 .
15 P 3j 18 P 3k 3.68 .
15 P 3j 19 P 3k 3.71 .
15 P 3j 20 P 3k 3.63 .
15 P 3j 21 P 1e 3.27 .
16 P 3j 17 P 3j 3.65 .
16 P 3j 18 P 3k 3.63 .
16 P 3j 19 P 3k 3.68 .
16 P 3j 20 P 3k 3.71 .
16 P 3j 21 P 1e 3.27 .
17 P 3j 18 P 3k 3.71 .
17 P 3j 19 P 3k 3.63 .
17 P 3j 20 P 3k 3.68 .
17 P 3j 21 P 1e 3.27 .
18 P 3k 19 P 3k 3.74 .
18 P 3k 20 P 3k 3.74 .
18 P 3k 21 P 1e 3.66 .
19 P 3k 20 P 3k 3.74 .
19 P 3k 21 P 1e 3.66 .
20 P 3k 21 P 1e 3.66 .
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-540809
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