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-1.132 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. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.540 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*
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SubclassificationLCEBR†
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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) | <1 0 0> | <1 0 -1> | 216.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 331.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 265.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 216.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 328.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 288.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 328.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 291.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 265.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 288.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 331.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 144.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 158.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 288.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 288.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 182.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 182.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 331.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 255.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 265.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 328.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 328.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 328.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 199.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 291.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 255.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 255.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 331.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 255.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 265.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 328.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 237.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 199.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 237.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 109.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 218.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 145.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 237.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 132.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 182.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 182.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 328.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 182.3 |
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 |
---|---|---|---|
TlGeF3 (mp-998712) | 0.5545 | 0.028 | 3 |
NaClO3 (mp-630949) | 0.6374 | 0.615 | 3 |
SeOF2 (mp-27367) | 0.5757 | 0.000 | 3 |
PHF2 (mp-24064) | 0.6669 | 0.115 | 3 |
NaHO (mp-626000) | 0.6809 | 0.000 | 3 |
LaNiSnH (mp-510577) | 0.7231 | 0.000 | 4 |
PrNiSnH (mp-510579) | 0.7290 | 0.000 | 4 |
NdNiSnH (mp-510580) | 0.7298 | 0.000 | 4 |
BaHClO (mp-24565) | 0.6275 | 0.000 | 4 |
IF3 (mp-29848) | 0.5100 | 0.091 | 2 |
SbBr3 (mp-27399) | 0.5400 | 0.000 | 2 |
XeO3 (mp-562054) | 0.6416 | 0.945 | 2 |
AsF3 (mp-28027) | 0.6059 | 0.000 | 2 |
SbCl3 (mp-22872) | 0.6394 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cl F |
Final Energy/Atom-2.5109 eV |
Corrected Energy-80.3484 eV
-80.3484 eV = -80.3484 eV (uncorrected energy)
|
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)