Final Magnetic Moment0.010 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-2.657 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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 ToMoF6 |
Band Gap4.250 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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 75.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 245.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 173.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 307.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 307.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 225.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 347.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 304.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 245.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 43.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 61.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 122.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 217.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 304.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 75.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 347.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 217.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 347.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 217.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 173.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 225.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 217.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 217.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 184.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 245.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 225.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 304.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 245.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 75.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 307.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 184.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 304.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 184.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 245.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 61.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 225.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 300.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 225.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 217.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 217.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 347.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.92 | 0.00 | -0.00 |
0.00 | 1.92 | -0.00 |
-0.00 | -0.00 | 1.92 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.55 | 0.00 | -0.00 |
0.00 | 2.55 | -0.00 |
-0.00 | -0.00 | 2.55 |
Polycrystalline dielectric constant
εpoly∞
1.92
|
Polycrystalline dielectric constant
εpoly
2.55
|
Refractive Index n1.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgPF6 (mp-34418) | 0.3207 | 0.000 | 3 |
AgAsF6 (mp-37153) | 0.4773 | 0.000 | 3 |
NaPF6 (mp-10474) | 0.4191 | 0.000 | 3 |
Cd(IN)4 (mp-1079041) | 0.5873 | 2.249 | 3 |
NaPH6 (mp-1094092) | 0.3355 | 0.098 | 3 |
K2Sn(HO)6 (mp-510002) | 0.6967 | 0.000 | 4 |
SbSNF6 (mp-683956) | 0.7127 | 0.101 | 4 |
SbSe(BrF2)3 (mp-561328) | 0.7344 | 0.000 | 4 |
AsS(IF3)2 (mp-557628) | 0.7300 | 0.000 | 4 |
RhF6 (mp-1025250) | 0.1752 | 0.000 | 2 |
RuF6 (mp-1025168) | 0.2844 | 0.000 | 2 |
ReF6 (mp-1025374) | 0.1668 | 0.000 | 2 |
TcF6 (mp-1025373) | 0.2271 | 0.000 | 2 |
SF6 (mp-8560) | 0.3581 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv F |
Final Energy/Atom-4.9200 eV |
Corrected Energy-37.9713 eV
-37.9713 eV = -34.4403 eV (uncorrected energy) - 3.5310 eV (MP Advanced 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)