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-0.686 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. |
Density5.69 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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 329.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 329.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 263.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 93.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 329.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 279.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 329.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 93.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 329.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 329.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 93.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 114.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 329.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 93.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 114.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 329.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 186.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 114.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 197.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 263.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 114.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 65.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 93.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 114.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 131.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 186.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 279.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 279.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 197.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 329.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 279.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 329.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 329.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 131.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 65.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 114.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 186.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 93.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 329.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 263.2 |
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 |
---|---|---|---|
Ce(P3Os)4 (mp-1021505) | 0.1000 | 0.000 | 3 |
La(P3Os)4 (mp-1021506) | 0.0220 | 0.000 | 3 |
Pr(P3Ru)4 (mp-4341) | 0.0803 | 0.000 | 3 |
Ce(P3Ru)4 (mp-10069) | 0.0709 | 0.000 | 3 |
Tb(P3Ru)4 (mp-13245) | 0.0443 | 0.029 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La P Ru_pv |
Final Energy/Atom-6.9801 eV |
Corrected Energy-118.6611 eV
Uncorrected energy = -118.6611 eV
Corrected energy = -118.6611 eV
|
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)