Final Magnetic Moment0.020 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 / Atom0.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density8.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb + Cu |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 0.004 | 47.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.004 | 86.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.004 | 281.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.005 | 34.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 0.005 | 167.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.006 | 95.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.006 | 139.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.010 | 259.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.010 | 279.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.011 | 54.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.013 | 279.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.015 | 86.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.015 | 86.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.015 | 137.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.016 | 244.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.017 | 139.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.019 | 244.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.021 | 281.4 |
NaCl (mp-22862) | <1 1 1> | <1 0 1> | 0.022 | 279.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.024 | 174.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.024 | 281.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.025 | 191.1 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.026 | 191.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.027 | 119.4 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.028 | 119.4 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.029 | 218.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.033 | 69.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.035 | 27.4 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.036 | 95.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 0.039 | 96.7 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.039 | 218.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 0.040 | 215.0 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.041 | 181.8 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.045 | 86.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.045 | 21.6 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.050 | 139.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.053 | 95.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.054 | 104.8 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.062 | 143.3 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.063 | 257.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.067 | 151.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.068 | 218.1 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.071 | 290.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.072 | 69.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.073 | 181.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.073 | 174.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.081 | 324.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.083 | 216.4 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.085 | 174.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.086 | 27.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
90 | 79 | 85 | 0 | 0 | 0 |
79 | 143 | 92 | 0 | 0 | 0 |
85 | 92 | 169 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.8 | -9.8 | -8.5 | 0 | 0 | 0 |
-9.8 | 14.3 | -2.8 | 0 | 0 | 0 |
-8.5 | -2.8 | 11.7 | 0 | 0 | 0 |
0 | 0 | 0 | 21.8 | 0 | 0 |
0 | 0 | 0 | 0 | 39.1 | 0 |
0 | 0 | 0 | 0 | 0 | 61.6 |
Shear Modulus GV27 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH95 GPa |
Elastic Anisotropy1.22 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KMg6Sn (mp-1099295) | 0.2569 | 0.200 | 3 |
Cu11Sb3 (mp-30596) | 0.2769 | 0.056 | 2 |
Cu3Sn (mp-581786) | 0.3031 | 0.018 | 2 |
MgTi (mp-1094347) | 0.3072 | 0.208 | 2 |
MgTi (mp-1094346) | 0.2776 | 0.121 | 2 |
SrHg3 (mp-1080094) | 0.3057 | 0.005 | 2 |
W (mp-1065340) | 0.7174 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Sb |
Final Energy/Atom-4.0261 eV |
Corrected Energy-32.2085 eV
-32.2085 eV = -32.2085 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)