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-1.525 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoCl6 + MoO3 + H2O |
Band Gap2.641 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 155.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 245.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 291.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 218.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 327.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 334.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 245.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 182.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 218.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 155.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 279.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 93.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 47.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 109.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 279.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 248.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 254.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 238.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 291.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 217.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 182.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 292.4 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 291.3 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 291.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 254.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 245.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 155.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 143.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 143.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 155.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 245.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 182.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 124.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 238.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 245.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 279.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 109.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 217.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 279.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 155.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 248.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoH4O5 (mp-625723) | 0.6306 | 0.080 | 3 |
Mo3(HO5)2 (mp-626751) | 0.6163 | 0.153 | 3 |
VNCl4 (mp-27868) | 0.6292 | 0.210 | 3 |
NbOF3 (mp-753800) | 0.6947 | 0.011 | 3 |
NaH3O2 (mp-625391) | 0.6615 | 0.003 | 3 |
FeH8(ClO2)2 (mp-743178) | 0.5066 | 0.153 | 4 |
KY(H2N)4 (mp-758742) | 0.6496 | 0.000 | 4 |
NaHCN2 (mp-634434) | 0.6611 | 0.035 | 4 |
SbH(OF3)2 (mp-772040) | 0.6362 | 0.041 | 4 |
NaH4ClO2 (mp-504600) | 0.6502 | 0.027 | 4 |
TiF4 (mvc-13239) | 0.7481 | 0.075 | 2 |
VF4 (mp-863878) | 0.7403 | 0.041 | 2 |
VF4 (mp-766790) | 0.7457 | 0.046 | 2 |
H2RuC3(ClO2)2 (mp-758659) | 0.5993 | 0.052 | 5 |
KMnH4Cl3O2 (mp-743617) | 0.6987 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv H Cl O |
Final Energy/Atom-5.1552 eV |
Corrected Energy-95.4654 eV
Uncorrected energy = -82.4834 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Composition-based energy adjustment (-3.202 eV/atom x 2.0 atoms) = -6.4040 eV
Corrected energy = -95.4654 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)