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-0.770 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. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.005 | 90.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 0.006 | 214.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.006 | 162.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.006 | 162.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.011 | 109.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.014 | 81.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.016 | 202.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 0.033 | 214.5 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.037 | 283.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.039 | 112.6 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.040 | 237.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.050 | 237.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.064 | 214.5 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 0.066 | 150.1 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 0.072 | 266.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.075 | 187.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.077 | 54.7 |
ZnTe (mp-2176) | <1 0 0> | <1 1 1> | 0.077 | 266.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.078 | 162.2 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.081 | 133.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.090 | 133.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.095 | 133.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.106 | 54.7 |
GaTe (mp-542812) | <1 0 0> | <0 1 1> | 0.109 | 90.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.112 | 162.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.117 | 146.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 0.119 | 190.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.120 | 311.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 1> | 0.121 | 270.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.124 | 133.4 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.126 | 133.4 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.133 | 262.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.140 | 311.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.163 | 162.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.172 | 71.5 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.180 | 119.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.182 | 177.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.182 | 98.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.183 | 229.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.187 | 131.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.194 | 131.2 |
CdSe (mp-2691) | <1 0 0> | <1 1 1> | 0.197 | 266.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.199 | 219.0 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.199 | 219.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.205 | 40.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.207 | 229.6 |
GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 0.216 | 150.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.218 | 187.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.219 | 202.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.228 | 127.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
308 | 78 | 71 | 0 | 0 | 0 |
78 | 221 | 110 | 0 | 0 | 0 |
71 | 110 | 273 | 0 | 0 | 0 |
0 | 0 | 0 | 146 | 0 | 0 |
0 | 0 | 0 | 0 | 91 | 0 |
0 | 0 | 0 | 0 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -1 | -0.5 | 0 | 0 | 0 |
-1 | 6 | -2.1 | 0 | 0 | 0 |
-0.5 | -2.1 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 6.9 | 0 | 0 |
0 | 0 | 0 | 0 | 10.9 | 0 |
0 | 0 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV102 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH99 GPa |
Bulk Modulus KVRH146 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4441 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4933 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5150 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4073 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.5714 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.4234 | 0.106 | 4 |
ZrGe (mp-1025513) | 0.1297 | 0.000 | 2 |
HfSi (mp-1042) | 0.1188 | 0.000 | 2 |
NdRh (mp-999335) | 0.2775 | 0.000 | 2 |
ZrSi (mp-893) | 0.1915 | 0.000 | 2 |
ScGa (mp-11411) | 0.2490 | 0.000 | 2 |
Si (mp-1001113) | 0.5870 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Si |
Final Energy/Atom-7.4292 eV |
Corrected Energy-59.4340 eV
-59.4340 eV = -59.4340 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)