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-1.542 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.177 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. |
Density5.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(CuO2)2 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
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> | 150.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 150.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 210.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 155.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 300.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 120.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 150.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 295.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 270.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 216.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 342.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 330.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 216.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 173.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 90.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 346.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 270.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 217.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 217.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 270.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 120.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 173.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 240.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 259.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 280.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 346.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 217.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 120.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 302.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 330.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 240.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 330.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 216.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 197.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 216.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 150.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 210.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 300.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 302.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 259.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 280.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 300.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 90.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 311.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 197.0 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 150.4 |
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 |
---|---|---|---|
BaTl2O4 (mp-755315) | 0.1276 | 0.023 | 3 |
NaMn2O4 (mp-774174) | 0.3431 | 0.089 | 3 |
CaMn2O4 (mvc-6407) | 0.1484 | 0.046 | 3 |
Ca(CoO2)2 (mvc-6414) | 0.2538 | 0.089 | 3 |
Ca(NiO2)2 (mvc-6416) | 0.1877 | 0.041 | 3 |
PrMgV2O6 (mvc-9384) | 0.5573 | 0.089 | 4 |
HoZn(CoO3)2 (mvc-10230) | 0.5297 | 0.151 | 4 |
HoMg(NiO3)2 (mvc-10217) | 0.5263 | 0.080 | 4 |
HoMg(CoO3)2 (mvc-10209) | 0.5183 | 0.140 | 4 |
HoZn(NiO3)2 (mvc-10247) | 0.5398 | 0.116 | 4 |
Mn3O4 (mp-25696) | 0.5380 | 0.053 | 2 |
Fe3O4 (mp-715275) | 0.6527 | 0.111 | 2 |
Fe3O4 (mp-18731) | 0.6464 | 0.106 | 2 |
Cr3C2 (mp-570112) | 0.7391 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.4928 | 0.053 | 2 |
Ca5Y3Ti5Mn3O24 (mp-743716) | 0.5549 | 0.020 | 5 |
Ca5Ho3Ti5Mn3O24 (mp-743699) | 0.5570 | 0.023 | 5 |
Ca5Dy3Ti5Mn3O24 (mp-743698) | 0.5530 | 0.020 | 5 |
CaDyMnSnO6 (mp-706325) | 0.5318 | 0.052 | 5 |
CaSmMnSnO6 (mp-698702) | 0.5327 | 0.048 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv O |
Final Energy/Atom-5.4254 eV |
Corrected Energy-81.5736 eV
-81.5736 eV = -75.9553 eV (uncorrected energy) - 5.6183 eV (MP Anion 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)