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-0.091 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.564 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.000 | 201.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.003 | 201.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.005 | 201.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.006 | 322.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.007 | 322.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.010 | 62.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.010 | 62.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.010 | 201.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.017 | 310.0 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.017 | 239.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.017 | 108.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.019 | 239.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.021 | 108.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.021 | 62.0 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.022 | 294.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.022 | 230.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.024 | 230.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.029 | 108.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.031 | 243.0 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.032 | 239.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.036 | 62.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.037 | 62.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.044 | 325.5 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.046 | 239.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.049 | 263.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.055 | 217.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.060 | 15.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.060 | 62.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.061 | 201.5 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.063 | 243.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.063 | 201.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | 0.065 | 81.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.068 | 322.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.071 | 186.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.073 | 201.5 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.074 | 239.4 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.075 | 319.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.085 | 201.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 0.085 | 138.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.086 | 340.3 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.090 | 108.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.094 | 294.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.095 | 310.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.099 | 201.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.103 | 291.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.104 | 310.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.108 | 340.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.112 | 372.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.116 | 322.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.124 | 263.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 17 | 16 | -16 | 0 | 0 |
17 | 87 | 16 | 16 | 0 | 0 |
16 | 16 | 33 | 0 | 0 | 0 |
-16 | 16 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | -16 |
0 | 0 | 0 | 0 | -16 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.4 | -4.1 | -5.5 | 11.7 | 0 | 0 |
-4.1 | 15.4 | -5.5 | -11.7 | 0 | 0 |
-5.5 | -5.5 | 35.2 | 0 | 0 | 0 |
11.7 | -11.7 | 0 | 52.4 | 0 | 0 |
0 | 0 | 0 | 0 | 52.4 | 23.3 |
0 | 0 | 0 | 0 | 23.3 | 39 |
Shear Modulus GV28 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy2.25 |
Poisson's Ratio0.19 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -3.82843 | 0.25660 |
0.25660 | -0.25660 | 0.00000 | -3.82843 | 0.00000 | 0.00000 |
0.10250 | 0.10250 | -2.03044 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max3.84559 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
39.73 | 0.00 | 0.00 |
0.00 | 39.73 | 0.00 |
0.00 | 0.00 | 33.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
117.86 | 0.00 | 0.00 |
0.00 | 117.86 | 0.00 |
0.00 | 0.00 | 45.12 |
Polycrystalline dielectric constant
εpoly∞
37.76
|
Polycrystalline dielectric constant
εpoly
93.61
|
Refractive Index n6.15 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(SnAs)2 (mp-9379) | 0.4108 | 0.000 | 3 |
NaErO2 (mp-11601) | 0.4596 | 0.001 | 3 |
LiFe2O3 (mp-769789) | 0.4400 | 0.088 | 3 |
NaSmO2 (mp-756034) | 0.4506 | 0.025 | 3 |
TaCuN2 (mp-999135) | 0.4484 | 0.387 | 3 |
Li3Ti2MnO6 (mp-771528) | 0.4827 | 0.080 | 4 |
Li2MnO2F (mp-764230) | 0.4708 | 0.043 | 4 |
Li3Mn2CoO6 (mp-761367) | 0.4545 | 0.043 | 4 |
Li2VO2F (mp-777778) | 0.4828 | 0.066 | 4 |
Li3Ti2FeO6 (mp-774337) | 0.4656 | 0.082 | 4 |
Sb16Te3 (mp-640862) | 0.4386 | 0.000 | 2 |
Bi2Te3 (mp-568390) | 0.4342 | 0.244 | 2 |
RbN (mp-1064529) | 0.4071 | 1.517 | 2 |
RbN (mp-1066707) | 0.4373 | 1.517 | 2 |
PbS (mp-1091375) | 0.3211 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6958 | 0.003 | 5 |
Sb (mp-632286) | 0.3988 | 0.065 | 1 |
Bi (mp-23152) | 0.1239 | 0.000 | 1 |
Te (mp-570459) | 0.3789 | 0.041 | 1 |
Sb (mp-104) | 0.2000 | 0.003 | 1 |
P (mp-130) | 0.4609 | 0.083 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Te |
Final Energy/Atom-3.9736 eV |
Corrected Energy-7.9472 eV
-7.9472 eV = -7.9472 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)