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-1.684 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. |
Density4.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.617 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 202.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 113.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 246.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 176.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 235.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 196.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 235.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 235.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 196.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 313.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 157.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 176.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 157.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 196.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 235.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 313.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 235.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 157.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 196.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 235.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 157.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 235.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 313.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 313.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 235.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 294.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 246.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 235.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 235.4 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 196.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 227.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 255.9 |
Al (mp-134) | <1 1 1> | <0 1 1> | 196.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 113.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 98.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 157.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 246.4 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 235.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 235.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 101.0 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 235.4 |
BN (mp-984) | <0 0 1> | <0 1 1> | 98.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 98.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 196.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 246.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 157.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 1 1> | 196.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 235.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 294.2 |
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 |
---|---|---|---|
V2Te2O9 (mp-649905) | 0.5676 | 0.013 | 3 |
Hg2Mo2O7 (mp-566945) | 0.5862 | 0.003 | 3 |
Tl2Mo7O22 (mp-704535) | 0.5455 | 0.015 | 3 |
H2W2O7 (mp-626664) | 0.5430 | 0.232 | 3 |
HXeF7 (mp-602659) | 0.5851 | 0.000 | 3 |
TlVTeO5 (mp-639714) | 0.5222 | 0.000 | 4 |
Cs2Te(MoO4)3 (mp-624572) | 0.6675 | 0.012 | 4 |
K2Mo(I2O7)2 (mp-558187) | 0.6080 | 0.000 | 4 |
KMoIO6 (mp-567002) | 0.4124 | 0.000 | 4 |
RbV2I3O13 (mp-566106) | 0.5513 | 0.000 | 4 |
TiF4 (mvc-13239) | 0.6747 | 0.075 | 2 |
CrO3 (mvc-13134) | 0.6858 | 0.200 | 2 |
VF4 (mp-765239) | 0.7335 | 0.061 | 2 |
KMnH4Cl3O2 (mp-743617) | 0.6653 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Rb_sv Mo_pv I O |
Final Energy/Atom-5.6051 eV |
Corrected Energy-232.7639 eV
-232.7639 eV = -201.7849 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 14.1240 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)