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-0.258 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. |
Density5.57 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 ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.001 | 206.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.001 | 206.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.012 | 143.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.012 | 63.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.013 | 222.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.016 | 302.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.017 | 206.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.018 | 206.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.020 | 302.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.022 | 15.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.023 | 274.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.025 | 302.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.027 | 270.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.028 | 302.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.037 | 127.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.039 | 302.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.042 | 206.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.057 | 318.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.060 | 334.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.065 | 111.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.068 | 191.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.068 | 111.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.072 | 302.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.078 | 254.6 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.081 | 118.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.085 | 302.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.086 | 237.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.086 | 118.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.094 | 68.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.099 | 237.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.103 | 254.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.104 | 334.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.112 | 254.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.112 | 175.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.113 | 270.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.123 | 206.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.123 | 206.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.124 | 111.4 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.124 | 270.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.129 | 63.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.136 | 127.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.138 | 206.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.149 | 159.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.151 | 318.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.155 | 159.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.160 | 281.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.162 | 254.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.187 | 334.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.187 | 159.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.204 | 118.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 47 | 15 | 1 | 0 | 0 |
47 | 130 | 15 | -1 | 0 | 0 |
15 | 15 | 84 | 0 | 0 | 0 |
1 | -1 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 1 |
0 | 0 | 0 | 0 | 1 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9 | -3.2 | -1 | -1.2 | 0 | 0 |
-3.2 | 9 | -1 | 1.2 | 0 | 0 |
-1 | -1 | 12.2 | 0 | 0 | 0 |
-1.2 | 1.2 | 0 | 86.4 | 0 | 0 |
0 | 0 | 0 | 0 | 86.4 | -2.5 |
0 | 0 | 0 | 0 | -2.5 | 24.3 |
Shear Modulus GV31 GPa |
Bulk Modulus KV55 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy2.58 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaGaCu2 (mp-1008511) | 0.2880 | 0.000 | 3 |
SrNi2Ge (mp-12520) | 0.1843 | 0.000 | 3 |
CaSiNi2 (mp-10797) | 0.3501 | 0.000 | 3 |
PuPt4 (mp-27659) | 0.7479 | 0.143 | 2 |
ReB3 (mp-7839) | 0.6714 | 1.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ga_d Cu_pv |
Final Energy/Atom-3.4870 eV |
Corrected Energy-13.9480 eV
Uncorrected energy = -13.9480 eV
Corrected energy = -13.9480 eV
|
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)