material

Zn7Mo

ID:

mp-644500

DOI:

10.17188/1280458


Tags: Molybdenum zinc (1/7)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.009 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.016 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.69 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Zn6Mo + Zn
Band Gap
0.211 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 259.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 305.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 105.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 105.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 305.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.003 61.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.007 172.9
C (mp-48) <1 0 0> <1 1 0> 0.010 172.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 61.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 86.5
Mg (mp-153) <0 0 1> <1 1 1> 0.016 105.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.019 105.9
Ni (mp-23) <1 0 0> <1 0 0> 0.021 61.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.023 244.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.026 244.6
BN (mp-984) <0 0 1> <1 0 0> 0.027 305.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.027 305.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 305.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.035 61.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.038 86.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.053 305.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.055 61.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.059 86.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.061 259.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.061 105.9
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.075 105.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.077 305.7
CdS (mp-672) <0 0 1> <1 1 1> 0.097 105.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.103 61.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.110 86.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.112 305.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.119 244.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.137 259.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.167 105.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.172 305.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.177 61.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.182 86.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.185 86.5
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.190 259.4
Ag (mp-124) <1 0 0> <1 0 0> 0.193 305.7
C (mp-48) <1 1 0> <1 0 0> 0.196 305.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.199 244.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.201 183.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.227 305.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.227 183.4
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.230 86.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.234 183.4
Si (mp-149) <1 0 0> <1 0 0> 0.245 61.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.246 259.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.251 305.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 83 83 -0 0 0
83 139 83 -0 0 0
83 83 139 -0 0 0
-0 -0 -0 65 0 0
0 0 0 0 65 -0
0 0 0 0 -0 65
Compliance Tensor Sij (10-12Pa-1)
13 -4.9 -4.9 0 0 0
-4.9 13 -4.9 0 0 0
-4.9 -4.9 13 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 15.4
Shear Modulus GV
50 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Zn Mo_pv
Final Energy/Atom
-2.4803 eV
Corrected Energy
-19.8424 eV
-19.8424 eV = -19.8424 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 130003

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)