Final Magnetic Moment0.001 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-0.834 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3(AlAs2)2 |
Band Gap1.120 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 0 0> | <0 0 1> | 220.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 202.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 269.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 251.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 264.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 251.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 132.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 125.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 269.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 251.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 251.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 264.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 251.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 264.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 264.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 251.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 251.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 132.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 202.4 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 251.3 |
SiC (mp-7631) | <1 1 1> | <1 0 -1> | 251.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 261.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 202.4 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 251.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 269.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 132.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 132.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 202.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 132.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 269.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 202.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 132.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 261.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 67.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 269.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 269.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 -1> | 251.3 |
Si (mp-149) | <1 0 0> | <1 0 1> | 264.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 220.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 251.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 67.5 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 125.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 269.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 134.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 251.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 251.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 269.8 |
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 |
---|---|---|---|
Na3(FeSe2)2 (mp-505443) | 0.5001 | 0.121 | 3 |
Li3(FeS2)2 (mp-753818) | 0.4817 | 0.276 | 3 |
K3(FeSe2)2 (mp-541998) | 0.5698 | 0.148 | 3 |
K2ZrTe3 (mp-29602) | 0.5219 | 0.000 | 3 |
Na3(FeS2)2 (mp-505351) | 0.5605 | 0.152 | 3 |
BaYbCdSb2 (mp-865143) | 0.7151 | 0.000 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.6896 | 0.091 | 4 |
Li3CaMnN3 (mp-569112) | 0.7393 | 0.000 | 4 |
AgSbPbS3 (mp-560848) | 0.7447 | 0.016 | 4 |
Na2Zr(CuS2)2 (mp-556536) | 0.7400 | 0.000 | 4 |
Ge3Ru2 (mp-21945) | 0.6130 | 0.000 | 2 |
MgSi2 (mp-1073358) | 0.6172 | 0.178 | 2 |
Mg2Si3 (mp-1073438) | 0.5751 | 0.264 | 2 |
MgSi2 (mp-1073644) | 0.6319 | 0.164 | 2 |
Sn2Au (mp-1462) | 0.5935 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Al As |
Final Energy/Atom-4.4058 eV |
Corrected Energy-79.3051 eV
-79.3051 eV = -79.3051 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)