material

Na(WO3)2

ID:

mp-37307

DOI:

10.17188/1207338


Material Details

Final Magnetic Moment
0.039 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
-2.140 eV

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

Energy Above Hull / Atom
0.053 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
6.80 g/cm3

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

Decomposes To
Na3(WO3)10 + WO2 + Na2W2O7
Band Gap
0.002 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

X-Ray Diffraction

    Select radiation source:
  • 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]
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.002 86.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.002 60.9
Mg (mp-153) <0 0 1> <1 1 1> 0.003 105.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.006 105.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.006 105.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.012 258.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.014 304.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.023 86.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.024 304.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.027 60.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.041 60.9
C (mp-48) <1 0 0> <1 1 0> 0.049 172.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.049 172.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.081 105.5
BN (mp-984) <0 0 1> <1 0 0> 0.083 304.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.096 258.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.109 105.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.114 86.2
Ni (mp-23) <1 0 0> <1 0 0> 0.116 60.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.122 243.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.130 243.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.136 304.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.143 304.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.183 105.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.193 86.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.219 304.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.223 60.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.259 304.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.278 304.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.287 258.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.290 304.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.311 182.8
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.341 304.6
Al (mp-134) <1 1 0> <1 1 0> 0.343 258.5
Si (mp-149) <1 1 0> <1 1 0> 0.343 86.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.361 86.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.365 60.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.391 304.6
Si (mp-149) <1 0 0> <1 0 0> 0.397 60.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.404 304.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.409 105.5
AlN (mp-661) <0 0 1> <1 0 0> 0.413 304.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.417 60.9
Ge (mp-32) <1 0 0> <1 0 0> 0.422 304.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.436 243.7
C (mp-48) <1 1 0> <1 0 0> 0.441 304.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.451 86.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.506 258.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.532 243.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.533 86.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
511 65 65 0 -0 0
65 511 65 -0 0 -0
65 65 511 -0 -0 0
0 -0 -0 66 0 0
-0 0 -0 0 66 0
0 -0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
2 -0.2 -0.2 0 0 0
-0.2 2 -0.2 0 0 0
-0.2 -0.2 2 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 15.1
Shear Modulus GV
129 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
214 GPa
Elastic Anisotropy
1.99
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaFeWO6 (mvc-14934) 0.1244 0.141 4
CaFeWO6 (mvc-10916) 0.3982 0.140 4
La8Al7BO24 (mp-997588) 0.3814 0.120 4
Na8Ta7VO24 (mp-997599) 0.4084 0.040 4
CsNa7Ta8O24 (mp-997591) 0.3981 0.048 4
La2O3 (mp-33032) 0.4701 0.900 2
Sr3As2 (mp-1013559) 0.4701 0.370 2
Ca3P2 (mp-1013547) 0.4701 0.148 2
Ba3P2 (mp-1013551) 0.4701 0.447 2
Fe4P (mp-20885) 0.4697 0.697 2
CaTa2O6 (mp-38843) 0.0000 0.145 3
Na7(WO3)13 (mp-764297) 0.3470 0.016 3
Na(WO3)2 (mp-690535) 0.3361 0.013 3
Na7(WO3)12 (mp-765101) 0.3325 0.022 3
H(WO3)2 (mp-34047) 0.0000 0.362 3
KBa4Ti5O14F (mp-40677) 0.4396 0.043 5
BaLaMgNbO6 (mp-39288) 0.4333 0.090 5
Ba9La3Mg5Nb7O36 (mp-695214) 0.4422 0.047 5
NaSr8LaTi10O30 (mp-695476) 0.4139 0.093 5
Ba2La3Ti2Cr3O15 (mp-705476) 0.4439 0.046 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Na_pv O W_pv
Final Energy/Atom
-7.0209 eV
Corrected Energy
-76.1042 eV
-76.1042 eV = -63.1885 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • Ordering of Disordered Crystal

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)