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 / Atom0.009 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsPH3O4F + H2O + CsHF2 + CsP(HO2)2 + P |
Band Gap6.435 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 185.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 200.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 200.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 145.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 191.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 141.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 200.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 342.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 142.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 107.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 200.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 257.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 185.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 196.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 257.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 200.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 200.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 142.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 114.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 200.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 114.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 85.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 114.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 257.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 228.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 200.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 200.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 228.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 142.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 228.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 314.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 314.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 200.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 342.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 228.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 342.9 |
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 |
---|---|---|---|
S3(NO7)2 (mp-540798) | 0.7266 | 0.000 | 3 |
PH3O4 (mp-626464) | 0.7101 | 0.023 | 3 |
PSN9 (mp-1020739) | 0.5946 | 0.281 | 3 |
H8NF5 (mp-28124) | 0.7295 | 0.000 | 3 |
Cs2P2H2O7 (mp-643074) | 0.5080 | 0.002 | 4 |
KH3(SO4)2 (mp-733655) | 0.6051 | 0.000 | 4 |
RbH3(SO4)2 (mp-733612) | 0.5138 | 0.000 | 4 |
CsHSeO4 (mp-24141) | 0.4834 | 0.000 | 4 |
HSeNO4 (mp-696797) | 0.6087 | 1.026 | 4 |
RbPHO3F (mp-774810) | 0.7106 | 0.000 | 5 |
Rb2PH3SeO8 (mp-686677) | 0.6125 | 0.005 | 5 |
KPH3O3F (mp-706608) | 0.5828 | 0.010 | 5 |
Rb2PH3SeO8 (mp-753854) | 0.6364 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv P H O F |
Final Energy/Atom-5.3564 eV |
Corrected Energy-201.2568 eV
-201.2568 eV = -192.8293 eV (uncorrected energy) - 8.4275 eV (MP Anion 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)