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-1.033 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.025 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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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> | 276.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 299.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 272.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 241.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 172.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 310.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 276.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 241.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 241.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 204.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 310.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 272.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 207.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 138.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 241.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 99.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 99.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 252.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 138.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 276.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 103.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 138.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 69.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 305.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 172.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 106.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 276.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 345.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 299.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 241.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 345.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 207.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 138.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 241.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 241.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 272.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 305.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 207.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 299.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 172.7 |
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 |
---|---|---|---|
AsPO4 (mp-8140) | 0.5793 | 0.000 | 3 |
As2S2O9 (mp-27739) | 0.4130 | 0.000 | 3 |
As2SO6 (mp-27230) | 0.5068 | 0.000 | 3 |
ReBiO5 (mvc-7493) | 0.5052 | 0.056 | 3 |
As2(SO4)3 (mp-28005) | 0.5772 | 0.000 | 3 |
LiSnP2O7 (mp-673144) | 0.6864 | 0.173 | 4 |
S3N3ClO2 (mp-558667) | 0.5894 | 0.246 | 4 |
BiB2O4F (mp-558753) | 0.6308 | 0.000 | 4 |
BCl(OF2)2 (mp-754459) | 0.6527 | 0.009 | 4 |
PH6NO4 (mp-757388) | 0.5888 | 0.026 | 4 |
AsO2 (mp-27356) | 0.6811 | 0.001 | 2 |
PO2 (mp-562065) | 0.6947 | 0.011 | 2 |
P2O5 (mp-562613) | 0.6969 | 0.010 | 2 |
SeO3 (mp-27519) | 0.7100 | 0.018 | 2 |
Re2O7 (mvc-7040) | 0.6855 | 0.039 | 2 |
PS2N3(Cl2O)2 (mp-559089) | 0.6677 | 0.240 | 5 |
C2SeS2O7F6 (mp-557877) | 0.6648 | 0.233 | 5 |
CSCl(OF)3 (mp-558648) | 0.6787 | 0.080 | 5 |
PS2N(Cl3O2)2 (mp-559879) | 0.6166 | 0.128 | 5 |
P2SN3Cl5O (mp-556186) | 0.6612 | 0.139 | 5 |
SiBHC3NCl2 (mp-698440) | 0.7374 | 0.908 | 6 |
H10C5S2N2(O2F3)2 (mp-708184) | 0.6259 | 0.311 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.6889 | 0.222 | 6 |
FeGe4H24C8(S5N)2 (mp-736330) | 0.6625 | 0.083 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.6965 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se O |
Final Energy/Atom-5.0644 eV |
Corrected Energy-155.8485 eV
-155.8485 eV = -141.8027 eV (uncorrected energy) - 14.0458 eV (MP Anion 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)