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-0.540 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl4C3 + AlN |
Band Gap0.212 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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 232.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 371.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 260.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 316.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 133.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 148.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 204.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 148.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 325.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 297.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 297.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 223.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 92.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 362.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 176.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 176.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 316.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 65.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 343.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 325.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 167.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 213.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 185.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
313 | 122 | 58 | 0 | 0 | 0 |
122 | 313 | 58 | -0 | 0 | 0 |
58 | 58 | 382 | 0 | 0 | 0 |
0 | -0 | 0 | 94 | 0 | 0 |
0 | 0 | 0 | 0 | 94 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1.4 | -0.4 | 0 | 0 | 0 |
-1.4 | 3.8 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2.7 | 0 | 0 | 0 |
0 | 0 | 0 | 10.7 | 0 | 0 |
0 | 0 | 0 | 0 | 10.7 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV108 GPa |
Bulk Modulus KV165 GPa |
Shear Modulus GR103 GPa |
Bulk Modulus KR165 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH165 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3In2O6 (mp-1006588) | 0.4507 | 0.038 | 3 |
Zn3In2O6 (mp-682284) | 0.5204 | 0.037 | 3 |
Al7(CN)3 (mp-569102) | 0.1614 | 0.097 | 3 |
Al8C3N4 (mp-541187) | 0.2211 | 0.103 | 3 |
Al5C3N (mp-570079) | 0.2615 | 0.048 | 3 |
Li6Co(SiO4)2 (mp-764961) | 0.7300 | 0.079 | 4 |
Li4FeO3F (mp-780047) | 0.7349 | 0.115 | 4 |
Li4FeO3F (mp-773565) | 0.7203 | 0.332 | 4 |
Li4FeO3F (mp-777324) | 0.7182 | 0.118 | 4 |
Li3V2(OF)3 (mp-765357) | 0.4624 | 0.091 | 4 |
Cu9Se8 (mp-673255) | 0.6223 | 0.000 | 2 |
Al4C3 (mp-1591) | 0.6469 | 0.000 | 2 |
Y4V13Si2(SbO14)2 (mvc-9516) | 0.7286 | 0.299 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al C N |
Final Energy/Atom-6.5458 eV |
Corrected Energy-72.7260 eV
Uncorrected energy = -72.0040 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -72.7260 eV
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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)