material

Na2MoO4

ID:

mp-18852

DOI:

10.17188/1193558


Tags: Disodium molybdate(VI) - alpha Disodium molybdate

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
-2.218 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
3.46 g/cm3

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

Decomposes To
Stable
Band Gap
4.394 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
C (mp-48) <0 0 1> <1 1 1> 0.002 148.0
BN (mp-984) <0 0 1> <1 1 1> 0.002 148.0
Cu (mp-30) <1 0 0> <1 0 0> 0.007 170.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.012 241.7
Ni (mp-23) <1 1 1> <1 1 1> 0.016 148.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.018 256.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.021 120.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.021 85.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.026 241.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.026 170.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.027 241.7
Ag (mp-124) <1 0 0> <1 0 0> 0.043 85.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.043 85.5
AlN (mp-661) <1 1 0> <1 1 0> 0.078 241.7
Au (mp-81) <1 0 0> <1 0 0> 0.085 85.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.139 120.9
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.147 120.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.173 241.7
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.199 256.4
Si (mp-149) <1 1 1> <1 0 0> 0.202 256.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.204 256.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.210 120.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.213 85.5
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.214 256.4
Ge (mp-32) <1 0 0> <1 0 0> 0.215 170.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.218 256.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.230 120.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.233 85.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.284 170.9
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.285 256.4
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.297 256.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.480 120.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.486 85.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.524 256.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 30 30 0 0 0
30 90 30 0 0 0
30 30 90 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
13.4 -3.4 -3.4 0 0 0
-3.4 13.4 -3.4 0 0 0
-3.4 -3.4 13.4 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Shear Modulus GV
27 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: O Na_pv Mo_pv
Final Energy/Atom
-6.0597 eV
Corrected Energy
-97.5164 eV
-97.5164 eV = -84.8361 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151970
  • 44523

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)