Final Magnetic Moment0.013 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-0.999 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density9.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3Se4 + U11Se20 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 306.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 263.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 219.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 306.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 219.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 248.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 350.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 308.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 219.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 175.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 248.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 306.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 306.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 219.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 121.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 350.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 350.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 129.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 44.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 220.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 350.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 176.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 186.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 311.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 311.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 350.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 175.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 136.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 350.6 |
Al (mp-134) | <1 1 0> | <0 1 1> | 186.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 219.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 219.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 131.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 353.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 129.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 131.5 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 186.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 243.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 306.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 350.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 306.8 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 248.8 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 248.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 219.2 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 311.0 |
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 |
---|---|---|---|
Na2EuCl5 (mp-617407) | 0.6422 | 0.095 | 3 |
Hf2N2O (mp-755911) | 0.5184 | 0.108 | 3 |
Zr2N2O (mp-755576) | 0.4938 | 0.087 | 3 |
Zr2N2O (mp-756054) | 0.4702 | 0.112 | 3 |
Y2HfS5 (mp-16919) | 0.6617 | 0.014 | 3 |
Th2S3 (mp-20163) | 0.1901 | 0.000 | 2 |
Np2S3 (mp-504783) | 0.2331 | 0.189 | 2 |
U2S3 (mp-22126) | 0.0809 | 0.000 | 2 |
Sc3As2 (mp-22575) | 0.2205 | 0.013 | 2 |
Sc3P2 (mp-21182) | 0.2115 | 0.021 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Se |
Final Energy/Atom-7.6128 eV |
Corrected Energy-152.2559 eV
-152.2559 eV = -152.2559 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)