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-2.883 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. |
Density5.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.857 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 293.9 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 218.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 256.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 241.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 308.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 312.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 235.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.1 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 291.6 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 171.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 308.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 250.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 250.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 261.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 293.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 218.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 276.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 235.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 308.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 202.6 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 291.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 202.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 154.0 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 258.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 117.5 |
Te2W (mp-22693) | <1 0 0> | <1 -1 0> | 291.6 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 187.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 176.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 270.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 -1> | 92.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 289.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 293.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 308.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 293.9 |
Te2Mo (mp-602) | <1 1 1> | <1 -1 0> | 291.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 173.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 312.6 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 291.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 269.7 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 218.7 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 312.6 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 291.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 293.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 154.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 176.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 308.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 231.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 0> | 218.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 308.0 |
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 |
---|---|---|---|
U3(HO5)2 (mp-626104) | 0.6434 | 0.106 | 3 |
Rb8U9O31 (mp-683981) | 0.7087 | 0.010 | 3 |
Cs2U2O7 (mp-548479) | 0.6681 | 0.000 | 3 |
Rb4U5O17 (mp-558239) | 0.6050 | 0.004 | 3 |
Cs4U5O17 (mp-4393) | 0.5546 | 0.000 | 3 |
K2U(WO5)2 (mp-561479) | 0.6882 | 0.000 | 4 |
Cs2U3(TeO7)2 (mp-562366) | 0.1447 | 0.000 | 4 |
K4U5Te2O21 (mp-556212) | 0.5320 | 0.000 | 4 |
K2U3(TeO7)2 (mp-11887) | 0.2155 | 0.000 | 4 |
Na2U(WO5)2 (mp-566655) | 0.7414 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv U Te O |
Final Energy/Atom-7.7190 eV |
Corrected Energy-171.7169 eV
Uncorrected energy = -162.0989 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -171.7169 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)