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-3.161 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. |
Density6.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.961 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
|
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 72.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 72.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 257.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 277.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 174.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 236.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 327.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 359.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 196.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 123.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 288.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 298.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 288.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 339.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 327.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 323.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 327.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 133.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 205.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 318.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 318.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 185.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 185.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 64.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 288.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 246.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 205.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 258.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 133.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 92.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 288.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
205 | 58 | 38 | 4 | 0 | 0 |
58 | 205 | 38 | -4 | 0 | 0 |
38 | 38 | 152 | 0 | 0 | 0 |
4 | -4 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 4 |
0 | 0 | 0 | 0 | 4 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.4 | -1 | -0.8 | 0 | 0 |
-1.4 | 5.5 | -1 | 0.8 | 0 | 0 |
-1 | -1 | 7.1 | 0 | 0 | 0 |
-0.8 | 0.8 | 0 | 29.6 | 0 | 0 |
0 | 0 | 0 | 0 | 29.6 | -1.6 |
0 | 0 | 0 | 0 | -1.6 | 13.7 |
Shear Modulus GV57 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbTlO2 (mp-8176) | 0.0433 | 0.000 | 3 |
RbNdO2 (mp-7973) | 0.0708 | 0.000 | 3 |
KHoO2 (mp-754883) | 0.0227 | 0.000 | 3 |
KTmO2 (mp-753774) | 0.0250 | 0.000 | 3 |
Ca2NCl (mp-22936) | 0.0537 | 0.000 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.6651 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5281 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6005 | 0.033 | 4 |
Na3Co2SbO6 (mp-561940) | 0.6461 | 0.094 | 4 |
Na3Co2SbO6 (mp-19087) | 0.5705 | 0.000 | 4 |
Bi8Se7 (mp-680214) | 0.4783 | 0.011 | 2 |
Ag2O (mp-7711) | 0.4198 | 0.116 | 2 |
AlCl3 (mp-25470) | 0.5073 | 0.910 | 2 |
TlS (mp-998912) | 0.5023 | 0.058 | 2 |
Bi2Te3 (mp-34202) | 0.5181 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5673 | 0.003 | 5 |
Na (mp-999501) | 0.7429 | 0.154 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Er_3 O |
Final Energy/Atom-6.6932 eV |
Corrected Energy-28.1773 eV
-28.1773 eV = -26.7727 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)