Final Magnetic Moment4.122 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-0.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density8.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUTe5 + UTe2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 332.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 178.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 281.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 102.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 332.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 178.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 178.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 255.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 153.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 281.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 281.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 102.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 127.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 25.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 127.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 230.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 255.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 357.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 178.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 145.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 127.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 51.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 306.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 204.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 332.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 281.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 178.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 178.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 255.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 306.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 153.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 127.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 281.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 51.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 145.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 306.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 332.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 357.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 51.1 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 306.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 153.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 178.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 51.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb(ThSe3)2 (mp-9523) | 0.6003 | 0.000 | 3 |
K(ThSe3)2 (mp-9522) | 0.6946 | 0.000 | 3 |
NbPS (mp-27471) | 0.6586 | 0.063 | 3 |
K(USe3)2 (mp-12414) | 0.6133 | 0.000 | 3 |
U2TlSe6 (mp-1078777) | 0.6302 | 0.000 | 3 |
UTe2 (mp-907862) | 0.4078 | 0.000 | 2 |
UTe2 (mp-666) | 0.5324 | 0.000 | 2 |
UTe3 (mp-8357) | 0.5377 | 0.071 | 2 |
CeSe2 (mp-1096430) | 0.5070 | 0.025 | 2 |
UTe3 (mp-568948) | 0.5426 | 0.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Te |
Final Energy/Atom-6.0166 eV |
Corrected Energy-84.2326 eV
-84.2326 eV = -84.2326 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)