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-1.931 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH3O4 |
Band Gap5.671 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
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> | <1 0 1> | 322.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 313.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 181.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 241.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 322.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 258.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 285.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 228.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 301.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 142.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 301.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 256.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 322.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 142.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 258.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 199.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 371.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 267.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 285.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 193.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 228.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 322.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 196.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 313.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 193.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 171.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 199.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 275.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 142.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 313.9 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 241.3 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 327.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 301.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 285.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 301.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 241.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 256.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 285.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 262.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 256.8 |
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 |
---|---|---|---|
P2H8O9 (mp-27141) | 0.2506 | 0.002 | 3 |
PH3O4 (mp-23902) | 0.3680 | 0.000 | 3 |
P(HO)3 (mp-28157) | 0.3153 | 0.004 | 3 |
PH3O4 (mp-626449) | 0.1950 | 0.011 | 3 |
H11NF8 (mp-28125) | 0.4967 | 0.000 | 3 |
CrB3(HO3)3 (mp-780501) | 0.5446 | 0.051 | 4 |
BeH14(I2O9)2 (mp-723109) | 0.5246 | 0.000 | 4 |
B3H3SeO9 (mp-778385) | 0.5284 | 0.024 | 4 |
H5CNO3 (mp-560121) | 0.5395 | 0.000 | 4 |
B5H12NO12 (mp-703444) | 0.5538 | 0.000 | 4 |
KPH3O4F (mp-761185) | 0.4923 | 0.000 | 5 |
KPH3O4F (mp-24214) | 0.4354 | 0.002 | 5 |
PH7CN2O5 (mp-542041) | 0.4149 | 0.023 | 5 |
NaPH4SO8 (mp-757203) | 0.4907 | 0.001 | 5 |
KZnP2H5O9 (mp-24654) | 0.4763 | 0.005 | 5 |
ZnPH5C2N4O3 (mp-766269) | 0.5042 | 0.090 | 6 |
ZnPH5C2N4O3 (mp-766204) | 0.6165 | 0.084 | 6 |
AgBH8C4(N2F)4 (mp-759882) | 0.5508 | 0.077 | 6 |
PH10C3N2O4F (mp-558845) | 0.6836 | 0.133 | 6 |
ZnH12C6S2(N5O)2 (mp-734836) | 0.6540 | 0.103 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H O |
Final Energy/Atom-5.9457 eV |
Corrected Energy-201.5000 eV
-201.5000 eV = -190.2634 eV (uncorrected energy) - 11.2366 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)