Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.991 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density7.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.244 eVIn 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. |
Hermann MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.001 | 153.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.005 | 177.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.006 | 125.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.007 | 125.1 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.010 | 222.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.012 | 275.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.019 | 214.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.027 | 275.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.027 | 91.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.035 | 218.9 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.037 | 177.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 0.040 | 125.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.041 | 153.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.043 | 222.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.044 | 275.5 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.048 | 311.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 0.054 | 323.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.057 | 281.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.061 | 218.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 0.063 | 202.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.073 | 91.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.075 | 275.5 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.077 | 214.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.083 | 218.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 0.084 | 323.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.086 | 275.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.089 | 311.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.091 | 218.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.093 | 367.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.093 | 275.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.096 | 281.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.104 | 367.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.107 | 153.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.113 | 156.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.113 | 202.4 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.118 | 238.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.121 | 275.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.126 | 202.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.127 | 244.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.129 | 250.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.132 | 91.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.133 | 323.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.138 | 153.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.139 | 214.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.140 | 91.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.144 | 214.3 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 0.147 | 264.8 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.150 | 238.3 |
Ge (mp-32) | <1 1 0> | <0 1 1> | 0.150 | 323.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.151 | 275.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
218 | 83 | 99 | 0 | -14 | 0 |
83 | 147 | 89 | 0 | 5 | 0 |
99 | 89 | 175 | 0 | -7 | 0 |
0 | 0 | 0 | 24 | 0 | 8 |
-14 | 5 | -7 | 0 | 52 | 0 |
0 | 0 | 0 | 8 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -2.3 | -2.6 | 0 | 1.6 | 0 |
-2.3 | 10.8 | -4.3 | 0 | -2.2 | 0 |
-2.6 | -4.3 | 9.4 | 0 | 1 | 0 |
0 | 0 | 0 | 43 | 0 | -5.9 |
1.6 | -2.2 | 1 | 0 | 20.2 | 0 |
0 | 0 | 0 | -5.9 | 0 | 19.1 |
Shear Modulus GV44 GPa |
Bulk Modulus KV120 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy0.78 |
Poisson's Ratio0.34 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.11 | 0.00 | -0.16 |
0.00 | 4.62 | 0.00 |
-0.16 | 0.00 | 4.75 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.37 | 0.00 | -1.00 |
0.00 | 13.61 | 0.00 |
-1.00 | 0.00 | 14.42 |
Polycrystalline dielectric constant
εpoly∞
4.83
|
Polycrystalline dielectric constant
εpoly
15.14
|
Refractive Index n2.20 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbInO4 (mp-9595) | 0.2432 | 0.000 | 3 |
GeWO4 (mp-770578) | 0.1100 | 0.160 | 3 |
LuTaO4 (mp-5489) | 0.2496 | 0.000 | 3 |
MnWO4 (mp-19407) | 0.2280 | 0.000 | 3 |
MnMoO4 (mp-19455) | 0.1963 | 0.004 | 3 |
InAg(WO4)2 (mp-614383) | 0.3685 | 0.018 | 4 |
InCu(MoO4)2 (mp-618075) | 0.2009 | 0.037 | 4 |
NaIn(WO4)2 (mp-25649) | 0.3076 | 0.000 | 4 |
YMn(WO4)2 (mvc-703) | 0.3977 | 0.018 | 4 |
YAg(WO4)2 (mvc-653) | 0.2630 | 0.009 | 4 |
NbO2 (mp-821) | 0.4687 | 0.003 | 2 |
PbO2 (mp-20633) | 0.5072 | 0.006 | 2 |
NbO2 (mp-557057) | 0.4799 | 0.000 | 2 |
TaO2 (mp-510) | 0.5082 | 0.060 | 2 |
TiO2 (mp-1439) | 0.4166 | 0.032 | 2 |
Explore more synthesis descriptions for materials of composition CdWO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Cd W_pv O |
Final Energy/Atom-6.4065 eV |
Corrected Energy-91.2501 eV
Uncorrected energy = -76.8781 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -91.2501 eV
|
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)