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-1.693 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.726 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] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 270.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 227.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 256.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 160.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 113.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 270.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 136.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 136.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 42.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 213.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 170.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 270.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 170.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 256.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 227.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 270.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 313.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 99.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 298.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 185.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 170.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 113.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 113.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 355.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 284.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 316.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 227.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 185.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 213.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 56.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 142.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 241.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 298.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 284.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 227.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 25 | 19 | -1 | 0 | 0 |
25 | 95 | 19 | 1 | 0 | 0 |
19 | 19 | 62 | 0 | 0 | 0 |
-1 | 1 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | -1 |
0 | 0 | 0 | 0 | -1 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | -2.6 | -2.9 | 0.9 | 0 | 0 |
-2.6 | 11.8 | -2.9 | -0.9 | 0 | 0 |
-2.9 | -2.9 | 17.8 | 0 | 0 | 0 |
0.9 | -0.9 | 0 | 49.2 | 0 | 0 |
0 | 0 | 0 | 0 | 49.2 | 1.8 |
0 | 0 | 0 | 0 | 1.8 | 28.7 |
Shear Modulus GV28 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiErS2 (mp-15791) | 0.0232 | 0.000 | 3 |
LiHoS2 (mp-15790) | 0.0279 | 0.000 | 3 |
LiYSe2 (mp-15794) | 0.0206 | 0.000 | 3 |
LiDySe2 (mp-15795) | 0.0157 | 0.000 | 3 |
LiErSe2 (mp-15797) | 0.0152 | 0.000 | 3 |
Mg30NiCO32 (mp-1098942) | 0.0440 | 0.176 | 4 |
Mg30NiCO32 (mp-1098940) | 0.0447 | 0.215 | 4 |
Mg30BCO32 (mp-1038423) | 0.0477 | 0.282 | 4 |
Mg30NiCO32 (mp-1036764) | 0.0475 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.0460 | 0.163 | 4 |
NiO (mp-715434) | 0.0523 | 0.000 | 2 |
MnS (mp-850034) | 0.0361 | 0.000 | 2 |
KC (mp-1064300) | 0.0456 | 2.335 | 2 |
KC (mp-1064814) | 0.0486 | 2.884 | 2 |
MnO (mp-714882) | 0.0226 | 0.000 | 2 |
Se (mp-7755) | 0.1204 | 0.181 | 1 |
K (mp-998881) | 0.1313 | 0.120 | 1 |
Te (mp-10654) | 0.1279 | 0.047 | 1 |
S (mp-10869) | 0.1324 | 0.626 | 1 |
P (mp-53) | 0.1276 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ho_3 Se |
Final Energy/Atom-5.0642 eV |
Corrected Energy-20.2569 eV
-20.2569 eV = -20.2569 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)