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-1.004 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. |
Density5.43 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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 205.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 205.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.003 | 205.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.006 | 173.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.010 | 151.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.011 | 75.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.013 | 75.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.018 | 270.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.020 | 75.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.020 | 184.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.028 | 335.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.029 | 86.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.029 | 205.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.031 | 173.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.033 | 205.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.038 | 205.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.039 | 270.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.043 | 281.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.049 | 162.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.051 | 357.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.057 | 173.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.060 | 205.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.063 | 151.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.064 | 259.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.065 | 227.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.077 | 205.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.077 | 303.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.081 | 292.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.083 | 86.6 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.087 | 335.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.090 | 173.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.096 | 75.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.096 | 346.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.099 | 10.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.100 | 227.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.102 | 205.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.102 | 270.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.106 | 75.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.107 | 335.4 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.107 | 313.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.109 | 281.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.109 | 270.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.113 | 335.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.114 | 259.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.114 | 238.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.115 | 259.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.120 | 292.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.122 | 162.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.124 | 97.4 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.127 | 292.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 48 | 5 | -3 | 0 | 0 |
48 | 83 | 5 | 3 | 0 | 0 |
5 | 5 | 6 | 0 | 0 | 0 |
-3 | 3 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | -3 |
0 | 0 | 0 | 0 | -3 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
857.3 | -849.2 | -6.8 | 11761.9 | 0 | 0 |
-849.2 | 857.3 | -6.8 | -11761.9 | 0 | 0 |
-6.8 | -6.8 | 186.6 | 0 | 0 | 0 |
11761.9 | -11761.9 | 0 | 164865.6 | 0 | 0 |
0 | 0 | 0 | 0 | 164865.6 | 23523.9 |
0 | 0 | 0 | 0 | 23523.9 | 3413.1 |
Shear Modulus GV11 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy3813.07 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrCl (mp-27440) | 0.3286 | 0.000 | 2 |
TbBr (mp-27924) | 0.3424 | 0.010 | 2 |
YI (mp-1065933) | 0.2660 | 0.096 | 2 |
ZrBr (mp-1066783) | 0.3448 | 0.066 | 2 |
ZrCl (mp-1067974) | 0.3741 | 0.059 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Br |
Final Energy/Atom-6.0963 eV |
Corrected Energy-24.3851 eV
-24.3851 eV = -24.3851 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)