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-2.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsHoS2 |
Band Gap2.248 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*
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SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 57.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 144.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 216.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 295.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 288.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 245.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 274.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 303.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 216.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 173.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 216.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 303.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 187.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 98.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 187.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 303.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 197.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 295.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 216.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 216.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 274.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 231.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 98.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 274.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 216.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 216.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 202.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsTmS2 (mp-9089) | 0.0679 | 0.002 | 3 |
CsDyS2 (mp-9086) | 0.0257 | 0.002 | 3 |
CsTbS2 (mp-9085) | 0.0435 | 0.002 | 3 |
CsLuS2 (mp-561619) | 0.0817 | 0.002 | 3 |
CsErS2 (mp-561751) | 0.0278 | 0.000 | 3 |
Ag2O (mp-7711) | 0.5850 | 0.120 | 2 |
AlCl3 (mp-25470) | 0.5830 | 0.909 | 2 |
BiSe (mp-27902) | 0.6694 | 0.006 | 2 |
Sb2Te3 (mp-1201) | 0.6570 | 0.000 | 2 |
Ti2O (mp-1215) | 0.6120 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ho_3 S |
Final Energy/Atom-5.2527 eV |
Corrected Energy-22.0169 eV
Uncorrected energy = -21.0109 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Corrected energy = -22.0169 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)