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-0.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiAs2 + Li3As + SiAs |
Band Gap0.000 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 308.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 308.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 108.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 257.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.6 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 241.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 205.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 308.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 154.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 240.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 154.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 257.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 240.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 308.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 205.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 205.6 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 154.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 216.2 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 108.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 51.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 154.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 154.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 257.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 205.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 308.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 205.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 308.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 239.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 153.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 1> | 153.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 51.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 257.0 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 108.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 51.4 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 257.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 134.8 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 108.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 51.4 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 257.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 240.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 240.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 257.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 257.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 205.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 216.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 102.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 257.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 240.6 |
C (mp-66) | <1 0 0> | <1 1 1> | 153.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 257.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCoF4 (mvc-3380) | 0.2981 | 0.109 | 3 |
MgCoF4 (mvc-14233) | 0.3154 | 0.117 | 3 |
Li5GeAs3 (mp-675964) | 0.1791 | 0.020 | 3 |
Li5SnP3 (mp-675621) | 0.2901 | 0.013 | 3 |
Y2Zr9O22 (mp-675231) | 0.2632 | 0.079 | 3 |
Li16Nb2N8O (mp-6031) | 0.7145 | 0.009 | 4 |
Li16Ta2N8O (mp-14871) | 0.7427 | 0.009 | 4 |
PbF2 (mp-685150) | 0.4146 | 0.003 | 2 |
Rb2Pd (mp-1062711) | 0.4894 | 0.100 | 2 |
Mg2Ni (mp-1077177) | 0.4809 | 0.218 | 2 |
CeSe2 (mp-1080346) | 0.4915 | 0.011 | 2 |
CeSe2 (mp-1080348) | 0.4245 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si As |
Final Energy/Atom-3.7364 eV |
Corrected Energy-67.2547 eV
-67.2547 eV = -67.2547 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)