Final Magnetic Moment0.016 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-1.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density12.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU16N25 + Mn + UN |
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 ClassificationTI*
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SubclassificationSEBR†
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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) | <0 0 1> | <0 0 1> | 310.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 211.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 141.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 111.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 149.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 335.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 168.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 235.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 329.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 87.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 236.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 87.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 242.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 335.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 235.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 298.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 200.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 111.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 320.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 126.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 285.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 181.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 209.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 120.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 49.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 136.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 94.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 181.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 260.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 198.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 141.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 260.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 200.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 161.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 111.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 111.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 99.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 298.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 141.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 186.3 |
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 |
---|---|---|---|
Ce2CrN3 (mp-9277) | 0.2104 | 0.000 | 3 |
Ca2CuO3 (mp-5869) | 0.2069 | 0.002 | 3 |
U2CrN3 (mp-10247) | 0.1056 | 0.000 | 3 |
Th2CrN3 (mp-12584) | 0.2224 | 0.000 | 3 |
Ce2MnN3 (mp-10068) | 0.2227 | 0.000 | 3 |
Ba4AgAuO6 (mp-556896) | 0.6593 | 0.000 | 4 |
KNdPdO3 (mp-558831) | 0.7280 | 0.016 | 4 |
KLaPdO3 (mp-556475) | 0.6920 | 0.009 | 4 |
KPrPdO3 (mp-560569) | 0.7091 | 0.008 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Mn_pv N |
Final Energy/Atom-10.5996 eV |
Corrected Energy-64.6803 eV
Uncorrected energy = -63.5973 eV
Composition-based energy adjustment (-0.361 eV/atom x 3.0 atoms) = -1.0830 eV
Corrected energy = -64.6803 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)