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-2.183 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.955 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*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 172.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 198.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 318.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 290.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 221.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 212.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 278.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 331.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 119.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 278.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 290.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 159.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 344.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 251.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 331.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 318.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 251.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 119.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 251.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 251.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 290.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 251.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 278.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 119.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 304.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 172.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 290.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 172.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 290.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 290.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 198.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 172.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 31 | 21 | -4 | 0 | 0 |
31 | 116 | 21 | 4 | 0 | 0 |
21 | 21 | 70 | 0 | 0 | 0 |
-4 | 4 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | -4 |
0 | 0 | 0 | 0 | -4 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -2.3 | -2.2 | 2.2 | 0 | 0 |
-2.3 | 9.7 | -2.2 | -2.2 | 0 | 0 |
-2.2 | -2.2 | 15.7 | 0 | 0 | 0 |
2.2 | -2.2 | 0 | 50.3 | 0 | 0 |
0 | 0 | 0 | 0 | 50.3 | 4.4 |
0 | 0 | 0 | 0 | 4.4 | 23.9 |
Shear Modulus GV32 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy0.81 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiErS2 (mp-15791) | 0.0254 | 0.000 | 3 |
LiHoS2 (mp-15790) | 0.0203 | 0.000 | 3 |
LiYS2 (mp-15788) | 0.0080 | 0.000 | 3 |
LiTbSe2 (mp-15793) | 0.0488 | 0.000 | 3 |
LiHoSe2 (mp-15796) | 0.0480 | 0.000 | 3 |
Mg30NiCO32 (mp-1098942) | 0.0837 | 0.134 | 4 |
Mg30NiCO32 (mp-1098940) | 0.0841 | 0.134 | 4 |
Mg30ZnCO32 (mp-1037463) | 0.0841 | 0.119 | 4 |
Mg30FeBO32 (mp-1037420) | 0.0839 | 0.118 | 4 |
Mg30ZnCO32 (mp-1037091) | 0.0843 | 0.120 | 4 |
NiO (mp-715434) | 0.0917 | 0.000 | 2 |
MnS (mp-850034) | 0.0726 | 0.060 | 2 |
KC (mp-1064300) | 0.0737 | 2.333 | 2 |
KC (mp-1064814) | 0.0734 | 2.333 | 2 |
MnO (mp-714882) | 0.0433 | 0.000 | 2 |
Hg (mp-982872) | 0.1453 | 0.020 | 1 |
Se (mp-7755) | 0.1204 | 0.182 | 1 |
K (mp-998881) | 0.1529 | 0.120 | 1 |
Te (mp-10654) | 0.1172 | 0.044 | 1 |
P (mp-53) | 0.1479 | 0.146 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Dy_3 S |
Final Energy/Atom-5.5433 eV |
Corrected Energy-23.5002 eV
-23.5002 eV = -22.1733 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)