Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.328 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.408 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.000 | 37.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.000 | 87.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.001 | 87.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.007 | 237.2 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.009 | 221.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.010 | 199.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.012 | 199.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.014 | 73.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.017 | 199.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.021 | 199.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.033 | 98.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.036 | 87.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.040 | 199.7 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.051 | 212.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.065 | 12.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.071 | 220.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.074 | 310.1 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.075 | 212.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.075 | 87.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.085 | 245.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.085 | 196.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.086 | 247.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.086 | 196.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.090 | 87.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.093 | 162.3 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.094 | 170.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 1 0> | 0.096 | 212.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.097 | 212.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.098 | 262.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.099 | 199.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.108 | 37.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.112 | 171.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.113 | 294.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.113 | 212.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.121 | 220.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.130 | 112.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.133 | 187.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.137 | 220.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.138 | 187.2 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.140 | 187.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.144 | 220.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.146 | 196.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.154 | 247.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.166 | 171.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.166 | 187.2 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.169 | 274.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.173 | 247.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.181 | 302.8 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.183 | 312.0 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.184 | 177.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 39 | 31 | -2 | 0 | 0 |
39 | 165 | 31 | 2 | 0 | 0 |
31 | 31 | 152 | 0 | 0 | 0 |
-2 | 2 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | -2 |
0 | 0 | 0 | 0 | -2 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -1.4 | -1.1 | 0.7 | 0 | 0 |
-1.4 | 6.6 | -1.1 | -0.7 | 0 | 0 |
-1.1 | -1.1 | 7 | 0 | 0 | 0 |
0.7 | -0.7 | 0 | 36.2 | 0 | 0 |
0 | 0 | 0 | 0 | 36.2 | 1.4 |
0 | 0 | 0 | 0 | 1.4 | 16 |
Shear Modulus GV49 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy0.89 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeCuS2 (mp-755288) | 0.2238 | 0.121 | 4 |
K2Th(CuS2)2 (mp-555425) | 0.6025 | 0.011 | 4 |
Li6Mn(FeO3)2 (mp-764386) | 0.3945 | 0.038 | 4 |
U2N3 (mp-973) | 0.2208 | 0.019 | 2 |
Ce2O3 (mp-2721) | 0.2000 | 0.040 | 2 |
Lu2O3 (mp-13068) | 0.2301 | 0.093 | 2 |
Pu2O3 (mp-21423) | 0.1753 | 0.053 | 2 |
Tm2O3 (mp-13067) | 0.2321 | 0.081 | 2 |
Sr(MgAs)2 (mp-867194) | 0.0516 | 0.000 | 3 |
Ba(CdAs)2 (mp-8281) | 0.1004 | 0.000 | 3 |
Eu(AlGe)2 (mp-20151) | 0.1105 | 0.000 | 3 |
Sr(MnSb)2 (mp-2968) | 0.1128 | 0.204 | 3 |
Mg(BeP)2 (mp-1017628) | 0.0993 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points78 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Be_sv As |
Final Energy/Atom-4.0014 eV |
Corrected Energy-20.0071 eV
-20.0071 eV = -20.0071 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)