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-1.557 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. |
Density1.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 |
Band Gap5.791 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
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) | <1 0 0> | <1 0 0> | 234.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 293.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 176.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 240.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 272.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 249.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 298.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 240.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 272.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 293.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 234.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 327.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 160.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 176.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 249.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 160.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 272.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 272.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 272.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 166.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 234.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 234.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 198.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 117.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 218.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 198.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 272.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 293.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 272.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 176.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 234.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 298.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 234.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 249.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 272.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 272.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 272.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 272.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 272.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 234.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 218.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 293.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 163.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 234.9 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.01535 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01535 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.20349 |
Piezoelectric Modulus ‖eij‖max0.20349 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.44 | 0.00 | 0.00 |
0.00 | 2.44 | -0.00 |
0.00 | -0.00 | 2.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.76 | 0.00 | 0.00 |
0.00 | 8.76 | -0.00 |
0.00 | -0.00 | 5.40 |
Polycrystalline dielectric constant
εpoly∞
2.36
|
Polycrystalline dielectric constant
εpoly
7.64
|
Refractive Index n1.54 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeCrO4 (mp-776836) | 0.6452 | 0.077 | 3 |
H5NF2 (mp-31043) | 0.4798 | 0.000 | 3 |
H2CN2 (mp-30094) | 0.5645 | 0.139 | 3 |
PICl6 (mp-27824) | 0.5612 | 0.000 | 3 |
H5ClO6 (mp-626222) | 0.5974 | 0.052 | 3 |
AsH6NO4 (mp-703470) | 0.2203 | 0.036 | 4 |
H13Se2N3O8 (mp-707274) | 0.6550 | 0.150 | 4 |
BeH8(NF2)2 (mp-695866) | 0.6164 | 0.067 | 4 |
H4CSN2 (mp-23993) | 0.5414 | 0.031 | 4 |
LiPH2O3 (mp-23931) | 0.5597 | 0.001 | 4 |
HN (mp-720515) | 0.6947 | 0.140 | 2 |
HN (mp-23922) | 0.4653 | 0.033 | 2 |
BH5CSN2 (mp-706606) | 0.7028 | 0.234 | 5 |
Ag2H12S(NO)4 (mp-723002) | 0.6925 | 0.025 | 5 |
Ni3H12C10NO6 (mp-565911) | 0.6846 | 0.463 | 5 |
PH10C2NO4 (mp-556431) | 0.7171 | 0.064 | 5 |
ZnP2H7NO8 (mp-758284) | 0.6809 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O |
Final Energy/Atom-5.7057 eV |
Corrected Energy-142.5542 eV
-142.5542 eV = -136.9358 eV (uncorrected energy) - 5.6183 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)