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-1.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density1.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 |
Band Gap5.240 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 271.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 248.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 87.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 262.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 201.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 175.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 225.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 201.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 134.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 268.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 87.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 262.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 302.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 248.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 302.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 242.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 281.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 225.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 262.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 181.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 180.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 268.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 134.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 60.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 242.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 262.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 181.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 281.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 175.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 268.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 112.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 302.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 281.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 268.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 302.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 201.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 67.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 175.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 175.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 281.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 225.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 60.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 281.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 271.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 242.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 302.8 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 201.4 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.05577 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.06824 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00210 |
Piezoelectric Modulus ‖eij‖max0.06824 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.23 | 0.00 | 0.00 |
0.00 | 2.12 | 0.00 |
0.00 | 0.00 | 2.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.86 | 0.00 | 0.00 |
0.00 | 5.53 | 0.00 |
0.00 | 0.00 | 5.11 |
Polycrystalline dielectric constant
εpoly∞
2.20
|
Polycrystalline dielectric constant
εpoly
5.50
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H3ClO5 (mp-625148) | 0.6637 | 0.044 | 3 |
P2H8O9 (mp-27141) | 0.7002 | 0.002 | 3 |
P(HO)3 (mp-28157) | 0.6726 | 0.004 | 3 |
PH3O4 (mp-626464) | 0.6581 | 0.023 | 3 |
PH3O4 (mp-626450) | 0.6597 | 0.014 | 3 |
P3H30N7O12 (mp-759344) | 0.5149 | 0.000 | 4 |
PH4NO3 (mp-706986) | 0.5368 | 0.000 | 4 |
PH7N2O3 (mp-707905) | 0.5320 | 0.050 | 4 |
H8Se2N2O5 (mp-707226) | 0.5077 | 0.089 | 4 |
CuP2(H2O3)2 (mp-730473) | 0.4975 | 0.196 | 4 |
LiFePH2O5 (mp-851016) | 0.6275 | 0.198 | 5 |
PH5NO3F (mp-759962) | 0.6104 | 0.000 | 5 |
PH8C2NO4 (mp-557521) | 0.6331 | 0.085 | 5 |
ZnP2H7NO8 (mp-758284) | 0.6248 | 0.000 | 5 |
PH5NO3F (mp-24712) | 0.5008 | 0.003 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.6568 | 0.173 | 6 |
Zn3P3H10C2NO13 (mp-709326) | 0.6233 | 0.250 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.6194 | 0.033 | 6 |
ZnP2H11C2NO8 (mp-707953) | 0.5372 | 0.055 | 6 |
ZnP2H15C5NO9 (mp-707294) | 0.6140 | 0.097 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.6455 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O |
Final Energy/Atom-5.7048 eV |
Corrected Energy-286.2671 eV
Uncorrected energy = -273.8311 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -286.2671 eV
|
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)