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-0.438 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. |
Density8.92 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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.000 | 211.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.003 | 93.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.004 | 237.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.006 | 190.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.014 | 93.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.018 | 55.9 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 0.022 | 266.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 0.024 | 214.7 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.029 | 87.4 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.033 | 266.4 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.045 | 266.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.047 | 266.4 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.052 | 279.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.053 | 55.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.067 | 130.5 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.069 | 93.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.081 | 55.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.082 | 193.2 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.086 | 266.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.087 | 261.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.088 | 130.5 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 0.092 | 43.7 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.113 | 43.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.114 | 87.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.117 | 93.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.122 | 93.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.123 | 93.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.124 | 127.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.162 | 93.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.170 | 107.4 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.172 | 186.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.173 | 85.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.190 | 130.5 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 0.192 | 312.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.214 | 42.9 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.221 | 171.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.224 | 93.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.233 | 93.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.236 | 93.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.239 | 254.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.240 | 305.9 |
GaSb (mp-1156) | <1 0 0> | <0 1 1> | 0.240 | 312.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.243 | 18.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.257 | 261.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.258 | 279.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.259 | 55.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.264 | 130.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.265 | 312.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.274 | 261.0 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.277 | 298.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
511 | 172 | 231 | 0 | 0 | 0 |
172 | 558 | 203 | 0 | 0 | 0 |
231 | 203 | 463 | 0 | 0 | 0 |
0 | 0 | 0 | 211 | 0 | 0 |
0 | 0 | 0 | 0 | 210 | 0 |
0 | 0 | 0 | 0 | 0 | 176 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -0.4 | -1.1 | 0 | 0 | 0 |
-0.4 | 2.2 | -0.8 | 0 | 0 | 0 |
-1.1 | -0.8 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 4.7 | 0 | 0 |
0 | 0 | 0 | 0 | 4.8 | 0 |
0 | 0 | 0 | 0 | 0 | 5.7 |
Shear Modulus GV181 GPa |
Bulk Modulus KV305 GPa |
Shear Modulus GR174 GPa |
Bulk Modulus KR305 GPa |
Shear Modulus GVRH178 GPa |
Bulk Modulus KVRH305 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrMnP (mp-20147) | 0.2335 | 0.000 | 3 |
MnNbP (mp-20335) | 0.2001 | 0.000 | 3 |
EuIBr (mp-31361) | 0.2210 | 0.012 | 3 |
CoBW (mp-22759) | 0.0803 | 0.000 | 3 |
YbMgPd (mp-11098) | 0.2430 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.4963 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.5322 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.4808 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.5063 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.5643 | 0.000 | 4 |
US2 (mp-639) | 0.5282 | 0.003 | 2 |
ThSe2 (mp-7951) | 0.5522 | 0.000 | 2 |
USe2 (mp-20077) | 0.5664 | 0.034 | 2 |
CeSe2 (mp-1080312) | 0.5236 | 0.009 | 2 |
BaH2 (mp-23715) | 0.5680 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co B Mo_pv |
Final Energy/Atom-8.6492 eV |
Corrected Energy-103.7902 eV
-103.7902 eV = -103.7902 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)