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-0.250 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. |
Density6.96 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.005 | 209.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.008 | 209.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.008 | 209.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.010 | 279.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.023 | 279.0 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.030 | 209.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.036 | 209.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.039 | 279.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.040 | 209.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.045 | 209.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.047 | 209.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.052 | 209.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.057 | 69.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.061 | 279.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.077 | 118.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.080 | 279.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.103 | 279.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.116 | 279.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.127 | 118.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.128 | 69.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.136 | 69.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.141 | 69.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.143 | 69.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.148 | 279.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.163 | 118.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.167 | 237.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.184 | 279.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.195 | 69.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.232 | 279.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.247 | 279.0 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.293 | 279.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.334 | 279.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.334 | 69.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.534 | 237.4 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.565 | 279.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.582 | 209.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.589 | 209.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.598 | 279.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.603 | 279.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.659 | 139.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.695 | 118.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.702 | 69.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.796 | 69.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.808 | 279.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.876 | 69.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 1.279 | 69.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 1.332 | 69.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 1.766 | 209.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 55 | 39 | -2 | 0 | 0 |
55 | 150 | 39 | 2 | 0 | 0 |
39 | 39 | 160 | 0 | 0 | 0 |
-2 | 2 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | -2 |
0 | 0 | 0 | 0 | -2 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.9 | -2.6 | -1.3 | 0.4 | 0 | 0 |
-2.6 | 7.9 | -1.3 | -0.4 | 0 | 0 |
-1.3 | -1.3 | 6.9 | 0 | 0 | 0 |
0.4 | -0.4 | 0 | 20.4 | 0 | 0 |
0 | 0 | 0 | 0 | 20.4 | 0.9 |
0 | 0 | 0 | 0 | 0.9 | 21 |
Shear Modulus GV51 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR81 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2Cr2Fe15 (mp-3890) | 0.7254 | 0.210 | 3 |
Nd2Zn15Ge2 (mp-542178) | 0.4304 | 0.046 | 3 |
Ce2Al2Co15 (mp-16484) | 0.7074 | 0.040 | 3 |
Ho2Zn17 (mp-30713) | 0.0302 | 0.000 | 2 |
Tb2Zn17 (mp-568012) | 0.0137 | 0.000 | 2 |
Er2Zn17 (mp-30963) | 0.0448 | 0.000 | 2 |
Dy2Zn17 (mp-30964) | 0.0131 | 0.000 | 2 |
Gd2Zn17 (mp-570143) | 0.0406 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Zn |
Final Energy/Atom-2.0571 eV |
Corrected Energy-39.0851 eV
-39.0851 eV = -39.0851 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)