Final Magnetic Moment0.001 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-1.411 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. |
Density7.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 0 1> | 197.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 63.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 254.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 249.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 244.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 210.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 302.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 141.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 191.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 235.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 197.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 236.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 214.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 134.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 171.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 118.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 300.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 144.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 214.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 223.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 244.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 118.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 302.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 257.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 260.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 223.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 282.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 52.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 191.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 235.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 214.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 276.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 254.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 254.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 302.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 249.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 118.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 223.4 |
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 |
---|---|---|---|
Ce2CrN3 (mp-9277) | 0.1325 | 0.000 | 3 |
Th2MnN3 (mp-3923) | 0.0347 | 0.001 | 3 |
Ce2MnN3 (mp-1077557) | 0.0088 | 0.000 | 3 |
Sr2FeO3 (mp-1071505) | 0.1406 | 0.000 | 3 |
Sr2PdO3 (mp-4359) | 0.0989 | 0.000 | 3 |
Ba4AgAuO6 (mp-556896) | 0.5927 | 0.000 | 4 |
KNdPdO3 (mp-558831) | 0.6772 | 0.016 | 4 |
KEuPdO3 (mp-555949) | 0.7106 | 0.873 | 4 |
KLaPdO3 (mp-556475) | 0.6396 | 0.009 | 4 |
KPrPdO3 (mp-560569) | 0.6581 | 0.008 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Mn_pv N |
Final Energy/Atom-8.8920 eV |
Corrected Energy-54.4348 eV
Uncorrected energy = -53.3518 eV
Composition-based energy adjustment (-0.361 eV/atom x 3.0 atoms) = -1.0830 eV
Corrected energy = -54.4348 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)