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-0.876 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. |
Density8.16 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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 0.006 | 201.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.016 | 123.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.018 | 230.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.021 | 197.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.031 | 258.7 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.032 | 111.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 0.043 | 55.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.047 | 143.1 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 0.052 | 227.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.054 | 172.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.065 | 201.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.068 | 190.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.069 | 98.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 0.072 | 316.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 0.073 | 340.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 0.090 | 113.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.097 | 161.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.102 | 222.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.103 | 222.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.112 | 55.7 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 0.119 | 111.4 |
Al (mp-134) | <1 1 1> | <0 1 1> | 0.122 | 113.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.133 | 147.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.143 | 47.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.143 | 147.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 0.150 | 258.7 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.155 | 222.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.155 | 57.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.160 | 57.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 0.166 | 113.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.169 | 214.7 |
TiO2 (mp-390) | <1 1 0> | <0 1 1> | 0.176 | 264.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.181 | 201.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.186 | 264.9 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.188 | 222.8 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 0.199 | 304.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.202 | 230.0 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 0.206 | 304.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.230 | 214.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.237 | 221.6 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.237 | 222.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 0.239 | 264.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.239 | 270.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.244 | 246.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.245 | 304.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.259 | 143.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.261 | 143.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.263 | 258.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.265 | 98.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.272 | 258.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
250 | 120 | 132 | 0 | 0 | 0 |
120 | 311 | 145 | 0 | 0 | 0 |
132 | 145 | 260 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 90 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -1.2 | -2.3 | 0 | 0 | 0 |
-1.2 | 4.6 | -2 | 0 | 0 | 0 |
-2.3 | -2 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 11.2 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV77 GPa |
Bulk Modulus KV179 GPa |
Shear Modulus GR75 GPa |
Bulk Modulus KR177 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH178 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnNiGe (mp-20007) | 0.1858 | 0.000 | 3 |
TiGePd (mp-20268) | 0.1661 | 0.000 | 3 |
HfSiPd (mp-10457) | 0.2025 | 0.000 | 3 |
HfGePt (mp-21340) | 0.0598 | 0.000 | 3 |
ZrGePt (mp-1095610) | 0.0975 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.4863 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.4840 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.5586 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.4744 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.5601 | 0.088 | 4 |
YbH2 (mp-864603) | 0.2748 | 0.000 | 2 |
CaH2 (mp-23713) | 0.3192 | 0.000 | 2 |
SrH2 (mp-23714) | 0.3014 | 0.000 | 2 |
Rb2Te (mp-1397) | 0.3628 | 0.019 | 2 |
BaH2 (mp-23715) | 0.2674 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv As Rh_pv |
Final Energy/Atom-7.5159 eV |
Corrected Energy-90.1912 eV
-90.1912 eV = -90.1912 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)