Final Magnetic Moment0.372 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-2.085 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUCl5 + UCl3 |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 1> | 286.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 325.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 95.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 260.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 95.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 280.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 195.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 276.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 260.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 276.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 195.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 280.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 130.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 140.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 325.7 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 286.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 280.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 184.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 280.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 210.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 260.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 280.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 195.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 92.1 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 184.2 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 191.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 95.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 130.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 130.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 286.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 286.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 70.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 195.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 210.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 130.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 286.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 92.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 184.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 286.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 95.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 260.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 70.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 276.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 276.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 260.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 191.3 |
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 |
---|---|---|---|
CsNd5Se8 (mp-38442) | 0.6433 | 0.029 | 3 |
CeSmI4 (mp-570470) | 0.6815 | 0.080 | 3 |
CeNdI4 (mp-570728) | 0.6804 | 0.081 | 3 |
K2TbF6 (mp-4377) | 0.6843 | 0.017 | 3 |
Ba8P5Br (mp-34034) | 0.6389 | 0.000 | 3 |
NpCl4 (mp-23161) | 0.0382 | 0.000 | 2 |
PaBr4 (mp-27474) | 0.1473 | 0.000 | 2 |
Eu4Ir (mp-623108) | 0.1903 | 0.000 | 2 |
PaCl4 (mp-27291) | 0.0941 | 0.000 | 2 |
ThBr4 (mp-23160) | 0.1785 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Cl |
Final Energy/Atom-5.3460 eV |
Corrected Energy-53.4602 eV
-53.4602 eV = -53.4602 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)