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-2.436 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + CaSO4 |
Band Gap5.169 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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> | <1 0 0> | 177.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 177.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 177.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 157.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 271.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 265.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 181.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 265.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 177.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 90.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 199.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 126.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 88.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 265.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 253.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 88.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 271.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 88.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 88.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 265.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 157.1 |
LaF3 (mp-905) | <1 0 1> | <1 0 -1> | 271.8 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 180.4 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 177.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 177.3 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 271.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 90.6 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 157.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 265.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 265.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 271.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 265.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 265.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 181.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 265.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 265.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 157.1 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 157.1 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 180.4 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 265.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 181.2 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 177.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 271.8 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 265.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 -1> | 271.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 177.3 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 157.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 157.1 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 -1> | 271.8 |
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 |
---|---|---|---|
Nd2P3(HO2)5 (mp-707307) | 0.6742 | 0.014 | 4 |
PrP2(HO)7 (mp-734771) | 0.6541 | 0.020 | 4 |
Pr2P3(HO2)5 (mp-722780) | 0.6915 | 0.014 | 4 |
CeP3H8O7 (mp-505610) | 0.7105 | 0.039 | 4 |
LaP3H8O7 (mp-697701) | 0.7296 | 0.040 | 4 |
UP3H10BrO8 (mp-740732) | 0.6493 | 0.043 | 5 |
UP3H10ClO8 (mp-730972) | 0.6510 | 0.055 | 5 |
KCaP3(HO2)6 (mp-733862) | 0.7032 | 0.044 | 5 |
K3H2S2NO7 (mp-720710) | 0.7411 | 0.080 | 5 |
RbGdH2S2O9 (mp-24617) | 0.6365 | 0.000 | 5 |
K3ZrHS(OF)5 (mp-707845) | 0.7419 | 0.076 | 6 |
K2H2C3S2O7F6 (mp-699253) | 0.6946 | 0.230 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv H S O |
Final Energy/Atom-6.1448 eV |
Corrected Energy-298.0820 eV
Uncorrected energy = -276.5150 eV
Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV
Composition-based energy adjustment (-0.687 eV/atom x 27.0 atoms) = -18.5490 eV
Corrected energy = -298.0820 eV
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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)