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-1.922 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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 ToPH3O4 |
Band Gap5.654 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 313.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 313.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 62.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 87.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 209.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 119.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 138.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 299.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 277.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 239.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 239.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 328.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 209.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 119.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 168.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 262.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 252.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 119.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 56.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 246.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 280.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 307.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 328.1 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 208.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 329.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 269.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 252.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 90.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 272.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 328.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 262.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 184.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 196.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 250.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 299.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 307.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 208.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 269.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 209.9 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.28 | 0.00 | -0.02 |
0.00 | 2.27 | 0.00 |
-0.02 | 0.00 | 2.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.73 | 0.00 | 0.24 |
0.00 | 7.43 | 0.00 |
0.24 | 0.00 | 5.42 |
Polycrystalline dielectric constant
εpoly∞
2.30
|
Polycrystalline dielectric constant
εpoly
5.53
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H8(NO2)3 (mp-676050) | 0.6432 | 0.715 | 3 |
P2H8O9 (mp-27141) | 0.6510 | 0.002 | 3 |
P(HO)3 (mp-28157) | 0.6220 | 0.004 | 3 |
PH3O4 (mp-626450) | 0.6117 | 0.014 | 3 |
H7NF4 (mp-28123) | 0.6459 | 0.000 | 3 |
H10S(NO2)2 (mp-720843) | 0.5784 | 0.133 | 4 |
SnPHO4 (mp-690702) | 0.5769 | 0.000 | 4 |
RbPH4O5 (mp-703312) | 0.5781 | 0.017 | 4 |
CuP2(H2O3)2 (mp-730473) | 0.4910 | 0.196 | 4 |
PH5NO4 (mp-720874) | 0.5253 | 0.056 | 4 |
KPH3O4F (mp-761185) | 0.5893 | 0.000 | 5 |
KPH3O4F (mp-24214) | 0.6135 | 0.002 | 5 |
PH5NO3F (mp-759962) | 0.5615 | 0.000 | 5 |
PH8C2NO4 (mp-557521) | 0.6458 | 0.085 | 5 |
PH5NO3F (mp-24712) | 0.6086 | 0.003 | 5 |
SnPH5NO4F (mp-698068) | 0.7418 | 0.006 | 6 |
ZnBP2H4NO8 (mp-24657) | 0.7423 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H O |
Final Energy/Atom-5.9369 eV |
Corrected Energy-201.2159 eV
-201.2159 eV = -189.9792 eV (uncorrected energy) - 11.2366 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)