material

Mo

ID:

mp-129

DOI:

10.17188/1189253


Tags: Diammonium dimolybdate Molydenum Molybdenum Disodium tetramolybdate hexahydrate

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
Unknown
Formation Energy / Atom
0.000 eV

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

Energy Above Hull / Atom
0.000 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
10.02 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 291.0
Te2W (mp-22693) <1 0 1> <1 0 0> 0.002 100.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 121.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.004 140.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.009 80.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.015 90.3
Ni (mp-23) <1 1 0> <1 1 0> 0.018 156.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.050 42.6
Si (mp-149) <1 1 1> <1 1 1> 0.062 52.1
Si (mp-149) <1 1 0> <1 1 0> 0.063 42.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.063 127.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.064 225.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.068 130.4
ZnO (mp-2133) <1 0 1> <1 1 0> 0.071 99.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.071 52.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.072 42.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.075 127.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.077 52.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.079 42.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.080 150.5
Bi2Te3 (mp-34202) <1 0 0> <1 1 1> 0.080 139.0
Mg (mp-153) <0 0 1> <1 0 0> 0.083 70.2
Mg (mp-153) <1 0 0> <1 0 0> 0.091 50.2
AlN (mp-661) <1 1 0> <1 0 0> 0.107 190.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.112 70.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.112 70.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.115 90.3
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.118 227.0
Au (mp-81) <1 1 1> <1 1 1> 0.122 121.7
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.155 278.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.162 120.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.173 52.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.175 42.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.185 225.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.195 130.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.202 250.8
LaF3 (mp-905) <1 1 0> <1 0 0> 0.206 280.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.225 100.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.227 80.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.246 127.7
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.265 227.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.267 17.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.271 69.5
AlN (mp-661) <1 1 1> <1 1 1> 0.280 225.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.282 69.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.287 225.9
C (mp-48) <0 0 1> <1 1 1> 0.294 69.5
Ag (mp-124) <1 1 1> <1 1 1> 0.297 121.7
LaF3 (mp-905) <0 0 1> <1 1 0> 0.299 227.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.304 130.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(110) 2.80, 0.17 0.45
(111) 2.96, 0.18 0.09
(321) 2.99, 0.19 0.20
(332) 3.02, 0.19 0.01
(320) 3.02, 0.19 0.00
(322) 3.03, 0.19 0.01
(311) 3.06, 0.19 0.09
(221) 3.06, 0.19 0.00
(310) 3.09, 0.19 0.14
(210) 3.10, 0.19 0.00
(100) 3.18, 0.20 0.01
(211) 3.40, 0.21 0.00

Average (area-fraction-weighted) surface energy:
     γ = 2.92, 0.18

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
472 158 158 0 0 0
158 472 158 0 0 0
158 158 472 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.6 -0.6 0 0 0
-0.6 2.5 -0.6 0 0 0
-0.6 -0.6 2.5 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
127 GPa
Bulk Modulus KV
262 GPa
Shear Modulus GR
122 GPa
Bulk Modulus KR
262 GPa
Shear Modulus GVRH
124 GPa
Bulk Modulus KVRH
262 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Mo_pv
Final Energy/Atom
-10.8623 eV
Corrected Energy
-10.8623 eV
-10.8623 eV = -10.8623 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173131
  • 162278
  • 53799
  • 76652
  • 52267
  • 173127
  • 108882
  • 76147
  • 643959
  • 643957
  • 643958
  • 76279
  • 643960
  • 643961
  • 643962
  • 76415

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)