Final Magnetic Moment2.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.683 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.125 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(NiO2)2 + CaO + Y2O3 |
Band Gap0.001 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 MauguinI2cm [46] |
HallI 2c 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 258.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 86.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 115.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 290.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 344.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 86.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 271.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 143.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 258.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 287.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 96.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 96.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 316.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 277.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 184.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 271.5 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 271.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 96.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 92.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 277.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 257.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 316.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 258.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 271.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 171.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 193.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 115.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 316.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 271.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 277.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 287.4 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 258.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 230.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 201.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 193.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 115.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 344.9 |
BN (mp-984) | <1 1 0> | <0 1 1> | 271.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 201.2 |
BN (mp-984) | <1 1 1> | <0 1 1> | 271.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 143.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 86.2 |
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 |
---|---|---|---|
Ca2YCoO5 (mvc-6196) | 0.5956 | 0.128 | 4 |
Ca2YMnO5 (mvc-6185) | 0.5342 | 0.127 | 4 |
Ca2YCrO5 (mvc-6211) | 0.5262 | 0.126 | 4 |
Ca2YCuO5 (mvc-5240) | 0.4371 | 0.178 | 4 |
Ca2YVO5 (mvc-6127) | 0.5895 | 0.110 | 4 |
Mn3O4 (mp-25696) | 0.6526 | 0.052 | 2 |
Fe7S8 (mp-850411) | 0.7430 | 0.171 | 2 |
Ca(FeO2)2 (mvc-7072) | 0.5443 | 0.388 | 3 |
La2CoO4 (mp-540693) | 0.5436 | 0.054 | 3 |
Nd2NiO4 (mp-18737) | 0.5662 | 0.073 | 3 |
La4(CoO3)3 (mp-622353) | 0.5515 | 0.056 | 3 |
Ca2Fe2O5 (mp-690093) | 0.5441 | 0.162 | 3 |
LaMgCrAgO6 (mvc-9872) | 0.6771 | 0.192 | 5 |
Ca14La6Mg3Ti17O60 (mp-695227) | 0.6810 | 0.012 | 5 |
Na4CaTa4TiO15 (mp-720689) | 0.6894 | 0.013 | 5 |
Na7Ca3Ta7Ti3O30 (mp-695426) | 0.6776 | 0.014 | 5 |
Ca5Gd3Ti5Mn3O24 (mp-744410) | 0.6699 | 0.018 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points108 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Y_sv Ni_pv O |
Final Energy/Atom-6.5990 eV |
Corrected Energy-130.1332 eV
-130.1332 eV = -118.7823 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 4.3280 eV (MP Advanced Correction)
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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)