Final Magnetic Moment1.000 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-1.232 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. |
Density4.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.153 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 292.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 292.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 341.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 341.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 292.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 137.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 341.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 292.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 292.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 48.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 143.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 341.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 341.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 134.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 341.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 244.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 134.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 134.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 292.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 341.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 244.0 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 244.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 341.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 341.6 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 128.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 256.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 341.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 341.6 |
C (mp-66) | <1 1 0> | <1 0 1> | 143.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 341.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 244.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 341.6 |
Al (mp-134) | <1 1 0> | <0 1 1> | 137.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 292.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 48.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 244.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 292.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 195.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 244.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 292.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 195.2 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 185.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 341.6 |
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 |
---|---|---|---|
Si(PbSe2)2 (mp-27532) | 0.4740 | 0.000 | 3 |
Tl2ZnI4 (mp-30532) | 0.4750 | 0.000 | 3 |
Ca2SiO4 (mp-674334) | 0.4796 | 0.128 | 3 |
Ge(PbS2)2 (mp-560370) | 0.4804 | 0.000 | 3 |
Tl2PS3 (mp-28217) | 0.5021 | 0.000 | 3 |
CsGdSiS4 (mp-630711) | 0.1385 | 0.000 | 4 |
RbEuSiS4 (mp-607479) | 0.2261 | 0.739 | 4 |
CsSmGeS4 (mp-556979) | 0.1873 | 0.000 | 4 |
RbSmGeSe4 (mp-567873) | 0.1963 | 0.000 | 4 |
CsSmSiS4 (mp-561635) | 0.1540 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6358 | 0.000 | 2 |
SrCaP2WO8 (mvc-3024) | 0.7316 | 0.201 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ce Si Se |
Final Energy/Atom-4.9769 eV |
Corrected Energy-139.3532 eV
-139.3532 eV = -139.3532 eV (uncorrected energy)
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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)