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 / Atom0.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.699 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiSe2 |
Band Gap2.045 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 MauguinIbam [72] |
Hall-I 2 2c |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 102.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 243.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 68.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 220.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 230.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 162.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 272.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 162.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 308.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 243.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 81.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 308.4 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 88.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 153.4 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 265.4 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 272.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 308.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 220.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 308.4 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 243.5 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 272.6 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 162.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 352.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 264.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 308.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 102.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 132.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 132.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 308.4 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 132.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 264.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 220.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 220.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 264.3 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 162.3 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 306.9 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 306.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 352.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 306.9 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 162.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 352.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 220.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 230.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 204.5 |
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 |
---|---|---|---|
SbN6Cl (mp-628690) | 0.5752 | 0.111 | 3 |
CsHC2 (mp-31476) | 0.6803 | 0.429 | 3 |
CSO (mp-634755) | 0.5067 | 0.106 | 3 |
K2CN2 (mp-10408) | 0.7016 | 0.000 | 3 |
As(CN)3 (mp-608317) | 0.6140 | 0.585 | 3 |
KCSeN (mp-568943) | 0.6536 | 0.115 | 4 |
AuCClO (mp-561703) | 0.6773 | 0.146 | 4 |
RhC2IO2 (mp-630303) | 0.6987 | 0.170 | 4 |
TlAg(CN)2 (mp-621981) | 0.6090 | 0.253 | 4 |
TlAu(CN)2 (mp-569173) | 0.5852 | 0.156 | 4 |
CO2 (mp-556034) | 0.5654 | 0.015 | 2 |
CSe2 (mp-1071625) | 0.6360 | 0.672 | 2 |
CO2 (mp-644607) | 0.6337 | 0.011 | 2 |
CS2 (mp-2232) | 0.6338 | 0.225 | 2 |
CeSe2 (mp-1080275) | 0.3751 | 1.604 | 2 |
CoH4C4(NCl2)2 (mp-709540) | 0.7336 | 1.201 | 5 |
HPbCSNO (mp-643306) | 0.6527 | 0.203 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Se |
Final Energy/Atom-3.8906 eV |
Corrected Energy-23.3435 eV
-23.3435 eV = -23.3435 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)