Final Magnetic Moment7.997 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.692 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. |
Density5.03 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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 156.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 219.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 88.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 91.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 280.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 96.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 253.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 344.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 219.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 250.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 93.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 91.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 126.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 88.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 219.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 219.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 96.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 91.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 313.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 344.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 253.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 264.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 93.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 281.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 96.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 219.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 130.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 344.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 280.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 253.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 187.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 176.3 |
BN (mp-984) | <0 0 1> | <1 0 1> | 289.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 253.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 156.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 280.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 250.5 |
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 |
---|---|---|---|
Ca2AlCuO5 (mvc-4889) | 0.4051 | 0.065 | 4 |
Ca2AlCoO5 (mvc-5179) | 0.3502 | 0.017 | 4 |
Ca2MnGaO5 (mp-630403) | 0.3617 | 0.001 | 4 |
Ca2MnGaO5 (mp-25018) | 0.3433 | 0.000 | 4 |
Ca2MnAlO5 (mp-18907) | 0.3595 | 0.008 | 4 |
Sr2Co2O5 (mp-556076) | 0.3405 | 0.000 | 3 |
Ca2Al2O5 (mp-10444) | 0.3937 | 0.023 | 3 |
Ba2In2O5 (mp-20546) | 0.3304 | 0.000 | 3 |
Sr2Fe2O5 (mp-561589) | 0.2824 | 0.000 | 3 |
Sr2Co2O5 (mp-645208) | 0.3692 | 0.010 | 3 |
Sr2AlGaNi2O7 (mvc-377) | 0.7167 | 0.207 | 5 |
Sr6Li2Cr2N8O (mp-565485) | 0.6300 | 0.246 | 5 |
Sr2LiTaN3F (mp-979340) | 0.7407 | 0.000 | 5 |
LiVPHO5 (mp-850399) | 0.7135 | 0.079 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points108 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: O Mn_pv Ga_d Sr_sv |
Final Energy/Atom-6.5853 eV |
Corrected Energy-128.9205 eV
-128.9205 eV = -118.5359 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)