Final Magnetic Moment0.292 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-0.447 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density7.70 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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 177.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 127.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 279.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 203.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 330.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 177.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 228.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 178.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 132.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 252.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 279.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 308.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 252.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 157.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 165.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 228.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 327.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 220.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 265.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 279.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 315.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 177.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 101.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 330.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 177.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 327.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 308.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 189.4 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 189.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 167.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 88.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 127.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 154.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 309.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 356.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 50.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 165.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 220.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 330.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 309.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 167.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 127.1 |
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 |
---|---|---|---|
Rb(ThSe3)2 (mp-9523) | 0.5552 | 0.000 | 3 |
HfSiTe (mp-13963) | 0.5889 | 0.000 | 3 |
K(USe3)2 (mp-12414) | 0.5979 | 0.000 | 3 |
ZrSiTe (mp-19917) | 0.6219 | 0.000 | 3 |
U2TlSe6 (mp-1078777) | 0.6129 | 0.000 | 3 |
CeMnSbO (mp-542723) | 0.5560 | 0.111 | 4 |
LaMnSbO (mp-18745) | 0.5941 | 0.048 | 4 |
CeCdAsO (mp-10316) | 0.5804 | 0.017 | 4 |
SmMnSbO (mp-510488) | 0.5365 | 0.093 | 4 |
NdMnSbO (mp-18755) | 0.5547 | 0.071 | 4 |
UTe3 (mp-8357) | 0.1075 | 0.071 | 2 |
HfTe3 (mp-1025459) | 0.2970 | 0.027 | 2 |
ThTe3 (mp-1025522) | 0.2911 | 0.000 | 2 |
ZrTe3 (mp-2089) | 0.3037 | 0.000 | 2 |
ZrSe3 (mp-1683) | 0.3523 | 0.000 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6930 | 0.977 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.6844 | 0.101 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.6647 | 0.210 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.6500 | 1.064 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.6783 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Te |
Final Energy/Atom-5.6269 eV |
Corrected Energy-45.0154 eV
-45.0154 eV = -45.0154 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)