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-0.278 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.817 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 1> | <0 0 1> | 284.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 190.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 130.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 264.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 284.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 130.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 130.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 98.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 130.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 284.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 163.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 130.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 -1> | 205.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 -1> | 205.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 284.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 264.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 284.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 284.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 196.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 284.8 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 -1> | 161.1 |
C (mp-48) | <0 0 1> | <1 0 1> | 190.2 |
C (mp-48) | <1 0 1> | <1 0 -1> | 260.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 -1> | 130.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 189.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 186.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 189.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 284.8 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 294.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 264.9 |
ZnO (mp-2133) | <1 0 0> | <1 -1 0> | 140.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 132.5 |
Ge (mp-32) | <1 0 0> | <1 0 -1> | 130.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 189.9 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 1> | 163.4 |
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 |
---|---|---|---|
V2PbO6 (mp-607031) | 0.5266 | 0.027 | 3 |
Re3Se4Cl (mp-580748) | 0.6605 | 0.000 | 3 |
Re(TeBr2)2 (mp-662556) | 0.5036 | 0.000 | 3 |
Te6MoBr3 (mp-622262) | 0.5547 | 0.000 | 3 |
ReTeSCl4 (mp-866713) | 0.6504 | 0.000 | 4 |
ReTeSeCl4 (mp-866695) | 0.6063 | 0.000 | 4 |
WSeS2Cl5 (mp-573078) | 0.6297 | 0.024 | 4 |
MoSeS2Cl5 (mp-560907) | 0.6338 | 0.000 | 4 |
NbTe2(SeI3)2 (mp-653891) | 0.2717 | 0.000 | 4 |
PrS2 (mp-17329) | 0.6688 | 0.002 | 2 |
CeS2 (mp-20594) | 0.6714 | 0.016 | 2 |
PrS2 (mp-555096) | 0.6986 | 0.000 | 2 |
NdS2 (mp-13568) | 0.6923 | 0.000 | 2 |
LaS2 (mp-1508) | 0.6741 | 0.000 | 2 |
Cs2CeAsS3Cl2 (mp-572902) | 0.6891 | 0.023 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Te I |
Final Energy/Atom-3.1709 eV |
Corrected Energy-69.7598 eV
-69.7598 eV = -69.7598 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)