Final Magnetic Moment0.119 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-0.346 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. |
Density2.86 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 |
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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.000 | 276.1 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.004 | 138.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.005 | 276.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.011 | 103.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.011 | 103.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.011 | 207.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.012 | 207.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.015 | 276.1 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.018 | 172.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.020 | 34.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.020 | 69.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.021 | 276.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.022 | 207.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.022 | 69.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.023 | 241.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.025 | 276.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.025 | 172.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.025 | 241.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.030 | 241.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.031 | 69.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.032 | 345.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.035 | 276.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.035 | 276.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.035 | 310.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.037 | 276.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.047 | 310.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.048 | 310.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.054 | 276.1 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.055 | 172.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.056 | 184.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.060 | 207.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.060 | 276.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.061 | 207.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.066 | 103.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.068 | 69.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.069 | 172.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.071 | 241.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.072 | 276.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.072 | 184.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.076 | 172.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.082 | 184.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.082 | 184.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.083 | 138.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.087 | 184.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.091 | 276.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.094 | 241.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.094 | 276.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.094 | 138.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.094 | 276.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.095 | 276.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | -3 | 25 | 0 | 0 | 0 |
-3 | 113 | -4 | 0 | 0 | 0 |
25 | -4 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.9 | 0.3 | -4.8 | 0 | 0 | 0 |
0.3 | 8.9 | 0.4 | 0 | 0 | 0 |
-4.8 | 0.4 | 14.1 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 41.8 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Shear Modulus GV29 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH34 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio0.18 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ge_d |
Final Energy/Atom-3.0887 eV |
Corrected Energy-80.3065 eV
-80.3065 eV = -80.3065 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)