Final Magnetic Moment4.000 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-3.036 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMn2O4 + Ca11Al14O32 + CaO |
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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 270.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 150.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 177.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 84.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 158.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 88.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 254.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 265.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 90.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 360.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 90.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 270.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 240.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 230.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 265.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 90.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 330.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 330.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 169.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 254.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 177.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 300.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 169.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 330.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 119.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 330.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 330.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 115.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 270.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 230.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 300.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 238.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 238.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 150.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 230.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 84.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 180.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 120.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 79.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 317.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 88.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
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 |
---|---|---|---|
Na2V2O5 (mp-1076048) | 0.3316 | 0.071 | 3 |
Ca2Fe2O5 (mp-1076319) | 0.3337 | 0.047 | 3 |
Ca2Ga2O5 (mp-16433) | 0.3055 | 0.034 | 3 |
Ca2Al2O5 (mp-10444) | 0.3481 | 0.023 | 3 |
Eu2Ni2O5 (mp-1097890) | 0.3308 | 0.143 | 3 |
Ca2AlNiO5 (mvc-5183) | 0.1772 | 0.008 | 4 |
Ca2AlVO5 (mvc-5113) | 0.2045 | 0.000 | 4 |
Ca2AlCuO5 (mvc-4889) | 0.1168 | 0.064 | 4 |
Ca2AlCoO5 (mvc-5179) | 0.1542 | 0.021 | 4 |
Ca2MnGaO5 (mp-25018) | 0.1801 | 0.003 | 4 |
La7SmCo6(CuO10)2 (mp-1076871) | 0.4507 | 0.372 | 5 |
La5Sm3Co7CuO20 (mp-1076874) | 0.4752 | 0.398 | 5 |
La7SmCo5Cu3O20 (mp-1076880) | 0.4949 | 0.329 | 5 |
KNa7V7MoO20 (mp-1099669) | 0.4725 | 0.085 | 5 |
KNa7V6Cr2O20 (mp-1099912) | 0.4920 | 0.155 | 5 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.7291 | 0.034 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Al O |
Final Energy/Atom-7.0879 eV |
Corrected Energy-137.9665 eV
-137.9665 eV = -127.5819 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 3.3617 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)