Final Magnetic Moment0.002 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-1.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe(HO)6 + KF |
Band Gap2.962 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 92.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 124.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 112.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 139.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 112.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 92.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 139.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 112.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 139.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 250.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 278.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 250.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 278.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 278.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 250.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 185.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 92.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 112.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 112.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 83.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 92.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 167.7 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 185.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 278.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 278.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 278.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 278.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 250.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 250.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 278.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 278.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 250.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 112.1 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 224.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 185.6 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 249.6 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 124.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 249.6 |
Au (mp-81) | <1 1 0> | <1 0 0> | 224.1 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 185.6 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 249.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 139.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 185.6 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 185.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 278.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 278.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 278.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 139.7 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 278.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hg2Mo2O7 (mp-704753) | 0.6336 | 0.003 | 3 |
Sb2OF8 (mp-758899) | 0.6483 | 0.044 | 3 |
CrXeF6 (mp-558341) | 0.6088 | 0.000 | 3 |
NbOF3 (mp-753800) | 0.6282 | 0.011 | 3 |
NbHO3 (mp-626536) | 0.6341 | 0.079 | 3 |
ReH(CO)4 (mp-705527) | 0.6645 | 0.273 | 4 |
RuC3Br2O3 (mp-649950) | 0.7320 | 0.057 | 4 |
MoS3(NCl4)2 (mp-559303) | 0.6368 | 0.057 | 4 |
CdC2(SN)2 (mp-540903) | 0.7004 | 0.177 | 4 |
Re2Te4Cl22O (mp-653823) | 0.7048 | 0.045 | 4 |
SnF3 (mvc-14464) | 0.7328 | 0.098 | 2 |
Mn3F10 (mp-765801) | 0.7448 | 0.443 | 2 |
VF5 (mp-765273) | 0.7304 | 0.007 | 2 |
H2RuC3(ClO2)2 (mp-758659) | 0.6590 | 0.052 | 5 |
RbCdC3(SN)3 (mp-540654) | 0.6056 | 0.111 | 5 |
SbIrC2(OF3)2 (mp-557748) | 0.6781 | 0.088 | 5 |
Sb3C2N(OF8)2 (mp-566334) | 0.6952 | 0.078 | 5 |
Tl2FeC5N6O (mp-654305) | 0.6315 | 0.466 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.7395 | 0.442 | 6 |
Tl2OsCBr2OF3 (mp-556622) | 0.6591 | 0.014 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6053 | 0.248 | 6 |
K3HRhC5N5O (mp-697108) | 0.6727 | 0.101 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Te H O F |
Final Energy/Atom-4.7863 eV |
Corrected Energy-342.3261 eV
-342.3261 eV = -325.4712 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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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)