Final Magnetic Moment1.002 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-3.072 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. |
Density3.77 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 204.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 82.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 204.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 82.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 272.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 241.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 325.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 247.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 139.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 247.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 68.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 232.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 204.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 232.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 68.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 204.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 130.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 247.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 164.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 164.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 93.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 204.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 232.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 164.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 164.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 232.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 164.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 260.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 204.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 139.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 232.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 325.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 325.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 82.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 130.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 222.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 68.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 247.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 241.2 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 82.4 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 82.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 222.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 272.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 279.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 260.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 232.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 232.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 272.2 |
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 |
---|---|---|---|
Sr2P2O7 (mp-5616) | 0.2883 | 0.000 | 3 |
BaAl2O6 (mp-867936) | 0.5853 | 0.560 | 3 |
KGa2Cl7 (mp-680577) | 0.6026 | 0.006 | 3 |
K2Cr3O10 (mp-504618) | 0.5844 | 0.022 | 3 |
Ba2P2O7 (mp-1019530) | 0.4572 | 0.000 | 3 |
LaGeBO5 (mp-19957) | 0.6635 | 0.000 | 4 |
BaP2PbO7 (mp-505234) | 0.3198 | 0.000 | 4 |
CeSiBO5 (mp-22225) | 0.6511 | 0.000 | 4 |
BAsPbO5 (mp-22430) | 0.5744 | 0.004 | 4 |
NaLaP2O7 (mp-560939) | 0.0429 | 0.000 | 4 |
TlZnSClO4 (mp-23146) | 0.7242 | 0.000 | 5 |
LaH4S2NO8 (mp-558126) | 0.6040 | 0.000 | 5 |
BaBePO4F (mp-754604) | 0.5901 | 0.000 | 5 |
K2Cr2AsHO10 (mp-744205) | 0.6250 | 0.000 | 5 |
K2Cr2AsHO10 (mp-744181) | 0.6786 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ce P O |
Final Energy/Atom-7.4166 eV |
Corrected Energy-345.5678 eV
Uncorrected energy = -326.3318 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -345.5678 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)