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-2.007 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density1.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaPHO4 + CaP2H2O7 + H2O + P |
Band Gap6.457 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 -1 0> | 160.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 298.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 224.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 324.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 111.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 333.5 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 241.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 339.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 257.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 224.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 270.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 149.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 333.5 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 169.4 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 241.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 177.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 226.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 236.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 222.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 224.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 224.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 0> | 241.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 295.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 257.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 339.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 257.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 224.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 59.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 270.8 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 160.8 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 204.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 212.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 149.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 339.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 301.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 108.3 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 160.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 324.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 224.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 242.5 |
Te2W (mp-22693) | <1 1 1> | <1 0 -1> | 224.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 224.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 295.8 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 171.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 295.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 224.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 339.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 242.5 |
Ag (mp-124) | <1 1 1> | <1 -1 1> | 204.6 |
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 |
---|---|---|---|
CaB2H10O9 (mp-24065) | 0.5669 | 0.008 | 4 |
Np2H12SO14 (mp-560243) | 0.5470 | 0.024 | 4 |
UAs2H6O11 (mp-768283) | 0.6041 | 0.002 | 4 |
CaPH3O4 (mp-24170) | 0.6420 | 0.000 | 4 |
UP2H6O7 (mp-703352) | 0.6311 | 0.076 | 4 |
RbUP2H8O11 (mp-707517) | 0.5475 | 0.175 | 5 |
KGdP2H4O9 (mp-24277) | 0.5190 | 0.021 | 5 |
CaU2Si2H12O17 (mp-730691) | 0.5468 | 0.017 | 5 |
CaP3H10NO12 (mp-705854) | 0.5768 | 0.054 | 5 |
InH7N2OF4 (mp-706283) | 0.5716 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv P H O |
Final Energy/Atom-5.8813 eV |
Corrected Energy-197.8184 eV
Uncorrected energy = -188.2004 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -197.8184 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)