Final Magnetic Moment1.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.961 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo8O23 + MoO2 |
Band Gap1.510 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 87.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 255.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 191.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 232.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 255.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 255.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 318.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 318.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 191.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 218.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 185.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 131.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 218.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 218.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 324.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 349.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 139.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 191.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 305.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 232.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 139.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 139.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 218.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 142.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 349.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 127.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 174.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 185.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 131.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 218.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 255.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 191.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 305.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 349.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 305.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 232.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 191.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 87.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 218.4 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 255.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 349.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 305.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 218.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 232.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 218.4 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.64 | 0.00 | 0.00 |
0.00 | 4.21 | 0.00 |
0.00 | 0.00 | 4.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.21 | 0.00 | 0.00 |
0.00 | 8.04 | 0.00 |
0.00 | 0.00 | 12.62 |
Polycrystalline dielectric constant
εpoly∞
3.70
|
Polycrystalline dielectric constant
εpoly
7.95
|
Refractive Index n1.92 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnW2O5 (mvc-4941) | 0.5905 | 0.592 | 3 |
Ni(IO3)2 (mp-780326) | 0.6122 | 0.272 | 3 |
VHgO3 (mp-541588) | 0.5869 | 0.000 | 3 |
Mg(IO3)2 (mp-771040) | 0.6649 | 0.059 | 3 |
ZnMo2O5 (mvc-5304) | 0.7137 | 0.563 | 3 |
KV(IO4)2 (mp-630491) | 0.6989 | 0.000 | 4 |
RbV(IO4)2 (mp-565846) | 0.7417 | 0.000 | 4 |
Cr2S5 (mvc-11309) | 0.3907 | 0.116 | 2 |
V2O5 (mvc-11647) | 0.2532 | 0.011 | 2 |
Cr2O5 (mvc-12540) | 0.3950 | 0.167 | 2 |
Cr2O5 (mvc-8406) | 0.2210 | 0.122 | 2 |
W2O5 (mvc-8648) | 0.1264 | 0.244 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv O |
Final Energy/Atom-7.0837 eV |
Corrected Energy-120.3189 eV
-120.3189 eV = -99.1720 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 7.0229 eV (MP Anion Correction)
|
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)