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-0.037 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. |
Density6.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.053 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.006 | 278.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.006 | 173.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.012 | 173.2 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 0.015 | 240.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.031 | 277.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.031 | 277.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.034 | 333.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.034 | 221.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.040 | 333.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.044 | 280.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.049 | 288.7 |
ZnO (mp-2133) | <1 0 1> | <0 1 1> | 0.058 | 80.2 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.064 | 173.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.065 | 166.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.068 | 294.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.091 | 173.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.093 | 57.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.093 | 333.7 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.099 | 173.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.099 | 217.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.111 | 294.9 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.115 | 173.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.116 | 277.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.117 | 221.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.123 | 280.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.125 | 288.7 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.128 | 277.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.128 | 221.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.131 | 278.1 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.137 | 173.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.138 | 221.1 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 0.146 | 115.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.148 | 230.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.153 | 278.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.155 | 294.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.157 | 277.0 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 0> | 0.158 | 221.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.159 | 221.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.161 | 333.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.162 | 333.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.162 | 288.7 |
Al2O3 (mp-1143) | <1 1 0> | <0 0 1> | 0.164 | 111.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.167 | 294.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 0.173 | 160.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.177 | 240.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.186 | 278.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.189 | 57.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.189 | 288.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.192 | 166.8 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 0.205 | 240.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 27 | 30 | 0 | 0 | 0 |
27 | 64 | 25 | 0 | 0 | 0 |
30 | 25 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.4 | -5.3 | -8.5 | 0 | 0 | 0 |
-5.3 | 20.3 | -6 | 0 | 0 | 0 |
-8.5 | -6 | 24.6 | 0 | 0 | 0 |
0 | 0 | 0 | 44.9 | 0 | 0 |
0 | 0 | 0 | 0 | 53.8 | 0 |
0 | 0 | 0 | 0 | 0 | 78.4 |
Shear Modulus GV18 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
26.48 | 0.00 | 0.00 |
0.00 | 27.74 | 0.00 |
0.00 | 0.00 | 29.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
38.58 | 0.00 | 0.00 |
0.00 | 38.69 | 0.00 |
0.00 | 0.00 | 38.71 |
Polycrystalline dielectric constant
εpoly∞
27.83
|
Polycrystalline dielectric constant
εpoly
38.66
|
Refractive Index n5.28 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnAs (mp-7372) | 0.1993 | 0.019 | 2 |
ZnSb (mp-753) | 0.3157 | 0.000 | 2 |
CdAs (mp-7373) | 0.3245 | 0.016 | 2 |
ZnBi (mp-1006226) | 0.3464 | 0.107 | 2 |
TePb (mp-685022) | 0.5937 | 0.058 | 2 |
Bi (mp-1067758) | 0.6259 | 0.086 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Sb |
Final Energy/Atom-2.5634 eV |
Corrected Energy-41.0137 eV
-41.0137 eV = -41.0137 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)