Material:
ID:
MMD-860
Explore database:
Compounds with the same formula: Mo (1 entry found)
Compounds with the same elements: Mo (1 entry 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
|
cubic
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Space group number
|
|
Hermann-Mauguin
|
Im-3m
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Hall
|
-I 4 2 3
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Point group
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m-3m
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Structure data:
Normalized formula
|
Mo
|
The number of formula units per unit cell
|
2
|
The total number of atoms per unit cell
|
2
|
The number of inequivalent sites per unit cell
|
1
|
Structure search
|
bulk Mo
|
Lattice parameters:
a (Å)
|
3.1676
|
b (Å)
|
3.1676
|
c (Å)
|
3.1676
|
α (deg.)
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90.000
|
β (deg.)
|
90.000
|
γ (deg.)
|
90.000
|
Volume (Å3)
|
31.783
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Density (g/cm3)
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10.025
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Crystal structure visualization:
Thermodynamic properties:
|
DFT calculations (details) |
Formation energy (vs. elemental phases)
|
0.0 meV/atom
|
Formation energy above hull
|
0 meV, (stable)
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Phase diagram:
Phase diagram is not available for this entry.
Related structures:
Compounds with the same formula: Mo
|
|
Compounds with the same elements: Mo
|
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Magnetic properties:
|
DFT calculations (details) |
Magnetic ordering
|
non-magnetic
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Total magnetic moment
|
0.00 μB/cell
|
Averaged magnetic moment
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0.00 μB/atom
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Magnetic polarization, Js = μ0Ms
|
0.00 T (= 0.0 emu/cm3)
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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:
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.)
Site-resolved magnetic moments:
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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)
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References:
References
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Materials Project: mp-129
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