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-1.704 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.903 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 105.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 316.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 316.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 301.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 195.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 241.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 241.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 226.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 256.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 316.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 271.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 316.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 301.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 346.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 241.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 316.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 165.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 150.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 316.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 226.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 241.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 301.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 226.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.5 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 152.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 120.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 346.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 226.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 226.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 23 | 20 | 5 | 0 | 0 |
23 | 87 | 20 | -5 | 0 | 0 |
20 | 20 | 54 | 0 | 0 | 0 |
5 | -5 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 5 |
0 | 0 | 0 | 0 | 5 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.4 | -2.9 | -3.9 | -3.9 | 0 | 0 |
-2.9 | 13.4 | -3.9 | 3.9 | 0 | 0 |
-3.9 | -3.9 | 21.3 | 0 | 0 | 0 |
-3.9 | 3.9 | 0 | 47.9 | 0 | 0 |
0 | 0 | 0 | 0 | 47.9 | -7.8 |
0 | 0 | 0 | 0 | -7.8 | 32.5 |
Shear Modulus GV26 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdSmO2 (mp-755426) | 0.0319 | 0.104 | 3 |
YbTlSe2 (mp-570118) | 0.0377 | 0.114 | 3 |
NaHoSe2 (mp-999474) | 0.0306 | 0.000 | 3 |
NaGdSe2 (mp-999489) | 0.0215 | 0.000 | 3 |
NaDyS2 (mp-999490) | 0.0288 | 0.000 | 3 |
Li4Co3CuO8 (mp-768017) | 0.0615 | 0.045 | 4 |
Li2FeCuO4 (mp-773460) | 0.0845 | 0.043 | 4 |
Li4CrFe3O8 (mp-769996) | 0.0980 | 1.512 | 4 |
Li2TiCrO4 (mp-769990) | 0.0614 | 0.082 | 4 |
Li2CrCoO4 (mp-765784) | 0.0742 | 0.066 | 4 |
In2Se3 (mp-1068548) | 0.2336 | 0.530 | 2 |
VO (mp-714885) | 0.2075 | 0.018 | 2 |
PbS (mp-1057015) | 0.2351 | 0.001 | 2 |
KN (mp-1064647) | 0.2405 | 1.464 | 2 |
RbP (mp-1060787) | 0.2312 | 0.989 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7460 | 0.139 | 5 |
Hg (mp-982872) | 0.2181 | 0.020 | 1 |
Se (mp-7755) | 0.2614 | 0.181 | 1 |
Te (mp-10654) | 0.2646 | 0.047 | 1 |
Te (mp-105) | 0.2857 | 0.047 | 1 |
P (mp-53) | 0.2929 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Tb_3 Se |
Final Energy/Atom-4.9381 eV |
Corrected Energy-20.6965 eV
Uncorrected energy = -19.7525 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -20.6965 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)