Final Magnetic Moment0.001 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-0.848 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. |
Density5.63 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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] |
---|---|---|---|---|
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.001 | 245.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.002 | 95.4 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.003 | 102.7 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.011 | 127.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.019 | 136.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.049 | 98.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.057 | 269.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.067 | 154.1 |
Fe2O3 (mp-24972) | <1 1 0> | <0 1 0> | 0.070 | 244.7 |
Au (mp-81) | <1 1 1> | <0 1 0> | 0.076 | 90.6 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.083 | 235.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 0.091 | 136.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 0.095 | 78.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.105 | 190.4 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.122 | 317.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.123 | 54.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.131 | 136.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 0.136 | 90.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.143 | 310.1 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.144 | 280.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 0.154 | 209.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.168 | 95.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.179 | 262.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.184 | 190.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 0.199 | 299.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.209 | 262.9 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.225 | 183.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.231 | 34.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.232 | 154.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.238 | 262.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.238 | 18.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.264 | 81.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 0.267 | 90.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.268 | 117.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.278 | 262.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.289 | 98.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.293 | 136.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.297 | 127.6 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.306 | 81.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.317 | 98.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.325 | 81.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.336 | 153.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.340 | 262.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.341 | 190.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.343 | 45.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.343 | 220.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.346 | 190.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 0.348 | 281.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.354 | 226.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 0.355 | 117.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
502 | 123 | 154 | 0 | 0 | 0 |
123 | 640 | 76 | 0 | 0 | 0 |
154 | 76 | 609 | 0 | 0 | 0 |
0 | 0 | 0 | 215 | 0 | 0 |
0 | 0 | 0 | 0 | 279 | 0 |
0 | 0 | 0 | 0 | 0 | 215 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.4 | -0.5 | 0 | 0 | 0 |
-0.4 | 1.6 | -0.1 | 0 | 0 | 0 |
-0.5 | -0.1 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 4.7 | 0 | 0 |
0 | 0 | 0 | 0 | 3.6 | 0 |
0 | 0 | 0 | 0 | 0 | 4.7 |
Shear Modulus GV235 GPa |
Bulk Modulus KV273 GPa |
Shear Modulus GR229 GPa |
Bulk Modulus KR272 GPa |
Shear Modulus GVRH232 GPa |
Bulk Modulus KVRH273 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.5055 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4373 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4033 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.5223 | 0.000 | 3 |
AlBW (mp-1070916) | 0.7193 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.5956 | 0.106 | 4 |
CrB (mp-1080664) | 0.1754 | 0.000 | 2 |
CaZn (mp-30483) | 0.1837 | 0.000 | 2 |
TaB (mp-1097) | 0.1701 | 0.000 | 2 |
CrB (mp-260) | 0.1562 | 0.009 | 2 |
BW (mp-1008487) | 0.1933 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv B |
Final Energy/Atom-8.7287 eV |
Corrected Energy-34.9146 eV
-34.9146 eV = -34.9146 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)