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 OrderingAFM |
Formation Energy / Atom-2.546 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaPHO4 + Mn3(PO4)2 + Ca5P3HO13 + H2O |
Band Gap4.138 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 |
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) | <0 0 1> | <0 1 0> | 252.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 277.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 304.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 252.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 246.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 180.7 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 217.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 216.0 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 217.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 194.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 319.5 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 248.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 155.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 233.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 194.2 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 347.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 216.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 154.3 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 189.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 144.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 216.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 155.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 228.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 271.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 144.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 289.0 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 297.8 |
KCl (mp-23193) | <1 1 1> | <1 -1 1> | 283.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 216.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 277.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 233.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 116.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 277.7 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 347.4 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 260.5 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 131.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 233.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 194.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 339.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 194.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 116.5 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 304.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 310.7 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 130.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 252.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 116.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 116.5 |
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 |
---|---|---|---|
CaGeO3 (mp-776086) | 0.7335 | 0.021 | 3 |
Fe3P2(HO)16 (mp-742859) | 0.6607 | 0.161 | 4 |
Mg3P2(HO)16 (mp-766572) | 0.7157 | 0.021 | 4 |
ScP(H2O3)2 (mp-543042) | 0.7068 | 0.000 | 4 |
KSb2PO8 (mp-556756) | 0.7195 | 0.000 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.7002 | 0.186 | 4 |
Ca2MgP2(H2O5)2 (mp-23717) | 0.4890 | 0.001 | 5 |
K2CoH4(SeO5)2 (mp-644334) | 0.5509 | 0.000 | 5 |
Na2CdH4(SO5)2 (mp-698056) | 0.3725 | 0.001 | 5 |
Na2CdH4(SeO5)2 (mp-697888) | 0.4198 | 0.000 | 5 |
Ca2MnAs2(H2O5)2 (mp-25700) | 0.4791 | 0.121 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.7463 | 0.124 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.7445 | 0.030 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv P H O |
Final Energy/Atom-6.6363 eV |
Corrected Energy-269.2570 eV
Uncorrected energy = -252.1810 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -269.2570 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)