Final Magnetic Moment2.160 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.454 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 1 1> | <0 0 1> | 331.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 228.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 203.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 331.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 256.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 228.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 143.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 163.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 323.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 103.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 145.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 171.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 210.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 179.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 117.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 165.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 53.5 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 187.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 96.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 96.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 171.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 62.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 203.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 207.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 267.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 139.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 267.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 186.6 |
C (mp-48) | <1 0 1> | <1 1 1> | 224.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 331.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 289.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 107.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 210.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 149.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 289.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 103.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.3 |
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 |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2095 | 0.001 | 3 |
CaPbI4 (mp-754540) | 0.2610 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2509 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1466 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.2632 | 0.000 | 3 |
SrLa6OsI12 (mp-567419) | 0.6408 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5279 | 0.000 | 4 |
LiTi(SeO)2 (mp-1072633) | 0.7350 | 1.437 | 4 |
LiCaCoF6 (mp-555529) | 0.7481 | 0.000 | 4 |
LiCaNiF6 (mp-608204) | 0.7397 | 0.000 | 4 |
PbI2 (mp-640058) | 0.1356 | 0.004 | 2 |
PbI2 (mp-567246) | 0.1363 | 0.001 | 2 |
CdI2 (mp-567259) | 0.1342 | 0.002 | 2 |
TiS2 (mp-9027) | 0.1274 | 0.020 | 2 |
SnS2 (mp-1095397) | 0.1426 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Se |
Final Energy/Atom-6.0022 eV |
Corrected Energy-18.0065 eV
-18.0065 eV = -18.0065 eV (uncorrected energy)
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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)