Final Magnetic Moment0.000 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-2.002 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa5As3HO13 + Ca(AsO3)2 + H2O |
Band Gap3.950 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 224.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 173.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 173.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 224.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 280.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 142.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 114.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 224.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 254.2 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 254.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 168.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 261.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 130.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 224.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 280.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 224.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 130.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 224.1 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 228.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 280.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 228.2 |
C (mp-66) | <1 0 0> | <0 1 1> | 127.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 224.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 224.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 130.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 142.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 280.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 173.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 336.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 130.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 224.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 224.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 130.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 130.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 280.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 130.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 142.4 |
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 |
---|---|---|---|
Li2Cr2O7 (mp-772666) | 0.7122 | 0.073 | 3 |
SrPH3O4 (mp-24171) | 0.5783 | 0.000 | 4 |
Na2PH5O6 (mp-698223) | 0.4728 | 0.034 | 4 |
Cr2Hg2H2O9 (mp-744639) | 0.6119 | 0.016 | 4 |
HgH2SeO5 (mp-24426) | 0.6037 | 0.000 | 4 |
CaPH3O4 (mp-24170) | 0.5094 | 0.000 | 4 |
LiVP3HO10 (mp-780195) | 0.6831 | 0.094 | 5 |
RbUP2H8O11 (mp-707517) | 0.6584 | 0.170 | 5 |
KPH3NO3 (mp-706676) | 0.6651 | 0.071 | 5 |
CaZnP2H5O8 (mp-722378) | 0.5829 | 0.219 | 5 |
CaZnSiH2O5 (mp-696853) | 0.6187 | 0.004 | 5 |
Na2TeHSO5F3 (mp-696485) | 0.7445 | 0.016 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv As H O |
Final Energy/Atom-5.7583 eV |
Corrected Energy-488.7549 eV
-488.7549 eV = -460.6633 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction)
|
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)