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-0.175 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. |
Density0.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.912 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 136.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 184.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 184.8 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 194.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 194.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 194.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 184.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 194.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 194.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 139.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 182.5 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 184.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 136.0 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 194.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 121.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 1 0> | 136.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 121.7 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 184.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 121.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 121.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 194.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 121.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 184.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 243.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 121.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 184.8 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 121.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 121.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 121.7 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 136.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 121.7 |
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 |
---|---|---|---|
B10H13I (mp-31003) | 0.3993 | 0.000 | 3 |
CsB9H14 (mp-27590) | 0.4321 | 0.064 | 3 |
B2H4C (mp-29655) | 0.5219 | 0.158 | 3 |
B5H6Br (mp-30977) | 0.1920 | 0.000 | 3 |
B9H11C2 (mp-28052) | 0.5249 | 0.050 | 3 |
FeH2Cl5O3 (mp-735518) | 0.6161 | 0.623 | 4 |
FeH8(ClO2)2 (mp-743178) | 0.7239 | 0.158 | 4 |
KNa2AlH6 (mp-600151) | 0.6835 | 0.155 | 4 |
K2Mo(I2O7)2 (mp-558187) | 0.7132 | 0.000 | 4 |
CaB12(H3O2)4 (mp-699475) | 0.7292 | 0.883 | 4 |
B10H13 (mp-29292) | 0.3173 | 0.006 | 2 |
B10H13 (mp-776402) | 0.3132 | 0.007 | 2 |
B7H10 (mp-27820) | 0.3427 | 0.032 | 2 |
B10H13 (mp-706664) | 0.2855 | 0.005 | 2 |
B5H7 (mp-706630) | 0.2260 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H |
Final Energy/Atom-4.9623 eV |
Corrected Energy-793.9651 eV
-793.9651 eV = -793.9651 eV (uncorrected energy)
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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)