Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.662 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.071 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 289.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 191.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 331.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 319.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 265.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 191.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 319.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 92.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 276.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 231.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 258.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 217.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 319.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 258.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 258.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 265.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 258.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 319.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 258.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 319.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 255.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 231.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 255.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 319.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 264.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 255.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 198.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 265.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 265.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 184.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 231.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 319.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 331.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 255.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 127.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 276.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 258.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 319.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 66.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 258.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 231.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 258.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 319.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 191.5 |
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 |
---|---|---|---|
Sn8P2O13 (mp-767039) | 0.6986 | 0.025 | 3 |
P2Pb8O13 (mp-31069) | 0.6856 | 0.004 | 3 |
La2Mo2O9 (mp-705680) | 0.6930 | 0.042 | 3 |
CaW2O7 (mvc-7394) | 0.6524 | 0.212 | 3 |
CaMo2O7 (mvc-7390) | 0.6873 | 0.111 | 3 |
Ba2VP2O11 (mp-863298) | 0.5838 | 0.187 | 4 |
K2VPO6 (mp-565565) | 0.5053 | 0.000 | 4 |
RbVPO5 (mp-654373) | 0.3694 | 0.000 | 4 |
SrSb(PO4)2 (mvc-2723) | 0.6278 | 0.102 | 4 |
KV2PO8 (mp-566975) | 0.6395 | 0.000 | 4 |
BaVCdP2O9 (mp-699566) | 0.7084 | 0.006 | 5 |
Rb2Cu3H2S3O14 (mp-697969) | 0.5577 | 0.250 | 5 |
Li2FeP2HO8 (mp-705456) | 0.7095 | 0.305 | 5 |
Rb2LiV(PO4)2 (mp-763840) | 0.7062 | 0.106 | 5 |
AgH2SNO3 (mp-697268) | 0.7270 | 0.062 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: K_sv V_pv P O |
Final Energy/Atom-7.0558 eV |
Corrected Energy-246.5598 eV
-246.5598 eV = -225.7860 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)