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-0.725 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density7.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlRe6Se8Cl3 + TlCl |
Band Gap1.520 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 253.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 253.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 303.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 84.5 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 285.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 285.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 303.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 287.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 211.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 255.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 168.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 303.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 285.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 287.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 84.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 244.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 244.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 287.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 168.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 171.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 249.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 84.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 285.2 |
BN (mp-984) | <1 0 0> | <1 1 1> | 95.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 285.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 171.1 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 170.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 303.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 285.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 249.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 249.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 249.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 121.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 303.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 303.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 -1> | 134.5 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 84.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 249.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 303.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 253.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 285.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 285.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 303.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 253.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 303.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 303.8 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 303.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 303.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 287.1 |
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 |
---|---|---|---|
Te10Mo3I10 (mp-505260) | 0.6532 | 0.000 | 3 |
Cs4Tc6S13 (mp-579058) | 0.6676 | 0.000 | 3 |
Re3Se4Cl (mp-580748) | 0.4930 | 0.000 | 3 |
Re(TeBr2)2 (mp-662556) | 0.6377 | 0.000 | 3 |
Rb4Tc6S13 (mp-14858) | 0.6532 | 0.000 | 3 |
CsRe3(S2Br)2 (mp-683890) | 0.5933 | 0.000 | 4 |
TlRe6Se8Cl3 (mp-23635) | 0.2515 | 0.000 | 4 |
K2Rb2Re6S13 (mp-650124) | 0.5884 | 0.003 | 4 |
TlRe3(S2Cl)2 (mp-560005) | 0.5367 | 0.000 | 4 |
CsRe6S8Br3 (mp-669564) | 0.6204 | 0.006 | 4 |
UTe5 (mp-651772) | 0.6809 | 0.000 | 2 |
Y8Co5 (mp-573425) | 0.6845 | 0.001 | 2 |
Bi3Rh (mp-581990) | 0.7029 | 0.019 | 2 |
Nb2Se9 (mp-541106) | 0.7273 | 0.000 | 2 |
W3Br7 (mp-28880) | 0.7022 | 0.041 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Re_pv Se Cl |
Final Energy/Atom-6.3439 eV |
Corrected Energy-133.1108 eV
Uncorrected energy = -126.8788 eV
Composition-based energy adjustment (-0.472 eV/atom x 8.0 atoms) = -3.7760 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -133.1108 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)