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-1.736 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToThBr4 |
Band Gap3.005 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 210.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 223.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 298.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 105.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 298.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 220.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 298.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 210.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 298.1 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 133.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 149.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 223.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 223.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 110.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 81.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 298.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 244.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 163.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 220.9 |
Au (mp-81) | <1 0 0> | <1 1 0> | 105.4 |
Au (mp-81) | <1 1 0> | <1 0 1> | 220.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 298.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 223.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 220.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 298.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 163.0 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 223.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 149.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 149.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 163.0 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 110.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 210.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 110.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 223.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 210.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 223.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 223.6 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 244.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 298.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 105.4 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 110.5 |
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 |
---|---|---|---|
La5TlS8 (mp-35714) | 0.6428 | 0.011 | 3 |
CsNd5Se8 (mp-38442) | 0.5988 | 0.029 | 3 |
LaNdI4 (mp-569670) | 0.6513 | 0.105 | 3 |
CeNdI4 (mp-570728) | 0.6439 | 0.081 | 3 |
Ba8P5Br (mp-34034) | 0.6163 | 0.000 | 3 |
NpCl4 (mp-23161) | 0.1921 | 0.000 | 2 |
PaBr4 (mp-27474) | 0.1088 | 0.000 | 2 |
UCl4 (mp-23235) | 0.1785 | 0.035 | 2 |
ThCl4 (mp-23215) | 0.1129 | 0.008 | 2 |
PaCl4 (mp-27291) | 0.0948 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Br |
Final Energy/Atom-4.5281 eV |
Corrected Energy-45.2808 eV
-45.2808 eV = -45.2808 eV (uncorrected energy)
|
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)