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-0.683 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.438 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 179.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 198.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 198.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 259.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 198.9 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 114.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 143.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 259.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 114.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 259.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 143.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 259.5 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 229.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 229.9 |
C (mp-66) | <1 1 0> | <1 0 1> | 198.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 259.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 259.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 259.5 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 143.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 198.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 259.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 259.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 259.5 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 179.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 229.9 |
Au (mp-81) | <1 1 0> | <1 0 1> | 198.9 |
C (mp-48) | <1 0 0> | <0 1 0> | 114.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 259.5 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 179.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 259.5 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 229.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 259.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 114.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 114.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 259.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 229.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 86.5 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 259.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 259.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 259.5 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 198.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 143.8 |
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 |
---|---|---|---|
K2Cd3S4 (mp-18101) | 0.2504 | 0.000 | 3 |
Rb2Cd3S4 (mp-18556) | 0.4574 | 0.000 | 3 |
Na2Zn2O3 (mp-554845) | 0.5361 | 0.000 | 3 |
Rb2Cd3Se4 (mp-16818) | 0.4489 | 0.000 | 3 |
Na2Zn2S3 (mp-1094106) | 0.5331 | 0.041 | 3 |
LiMn3OF5 (mp-764307) | 0.6089 | 0.069 | 4 |
K2LiMn2O4 (mp-762634) | 0.6067 | 0.083 | 4 |
Na2Li2CoO4 (mp-763254) | 0.4761 | 0.081 | 4 |
SrLi2CrN3 (mp-629430) | 0.6475 | 0.000 | 4 |
Na2Li2FeO4 (mp-25538) | 0.4714 | 0.193 | 4 |
Re2P5 (mp-27736) | 0.5833 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.6669 | 0.000 | 2 |
Cr3N2 (mp-1014444) | 0.6569 | 0.155 | 2 |
LiP5 (mp-32760) | 0.6323 | 0.099 | 2 |
MgSi2 (mp-1073539) | 0.6673 | 0.182 | 2 |
Li4MnV2WO12 (mp-773239) | 0.6876 | 0.088 | 5 |
Si (mp-676011) | 0.7300 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cd Te |
Final Energy/Atom-2.6289 eV |
Corrected Energy-101.3916 eV
Uncorrected energy = -94.6396 eV
Composition-based energy adjustment (-0.422 eV/atom x 16.0 atoms) = -6.7520 eV
Corrected energy = -101.3916 eV
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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)