Final Magnetic Moment0.322 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.326 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs3Sc2Cl9 + Sc |
Band Gap0.000 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
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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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 229.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 229.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 229.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 321.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 282.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 229.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 282.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 188.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 183.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 229.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 317.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 273.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 151.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 321.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 159.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 183.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 282.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 202.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 321.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 317.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 202.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 273.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 253.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 253.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 238.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 273.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 91.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 229.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 202.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 50.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 137.7 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 238.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 151.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 136.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 202.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 183.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 202.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 321.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 253.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsFeCl3 (mp-29400) | 0.2380 | 0.256 | 3 |
BaTaS3 (mp-4001) | 0.1804 | 0.000 | 3 |
BaNbS3 (mp-35143) | 0.2026 | 0.003 | 3 |
BaTiSe3 (mp-1079893) | 0.2274 | 0.000 | 3 |
CsTiBr3 (mp-22962) | 0.0082 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sc_sv Cl |
Final Energy/Atom-4.5239 eV |
Corrected Energy-48.9225 eV
Uncorrected energy = -45.2385 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -48.9225 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)