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-1.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP4N3Cl11 |
Band Gap2.658 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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 1 0> | <1 0 0> | 163.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 192.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 163.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 163.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 192.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 163.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 163.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 192.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 163.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 102.6 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 163.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 163.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 192.9 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 163.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 102.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 102.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 163.4 |
GaTe (mp-542812) | <0 1 0> | <1 0 1> | 192.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 163.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.00869 | 0.00869 | 0.00000 | 0.00264 | -0.00300 | 0.03139 |
0.03139 | -0.03139 | 0.00000 | -0.00300 | -0.00264 | 0.00869 |
0.11817 | 0.11817 | 0.18171 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.24687 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-1.00000 |
-4.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.95 | 0.00 | -0.00 |
-0.00 | 2.95 | -0.00 |
-0.00 | -0.00 | 2.81 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.94 | 0.00 | -0.00 |
-0.00 | 5.94 | -0.00 |
-0.00 | -0.00 | 6.28 |
Polycrystalline dielectric constant
εpoly∞
2.91
|
Polycrystalline dielectric constant
εpoly
6.05
|
Refractive Index n1.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr3P4O13 (mp-31127) | 0.6817 | 0.005 | 3 |
RbPO3 (mp-4135) | 0.6551 | 0.002 | 3 |
UV2O8 (mp-561207) | 0.6829 | 0.000 | 3 |
Tl2Cr2O7 (mp-31704) | 0.6570 | 0.055 | 3 |
P4N3Cl11 (mp-570583) | 0.5626 | 0.000 | 3 |
K3Cr4PO16 (mp-683600) | 0.7423 | 0.016 | 4 |
CeP2(HO4)2 (mp-722790) | 0.6244 | 0.931 | 4 |
BaCaP2O7 (mp-1019543) | 0.7476 | 0.002 | 4 |
Na2UP2O9 (mp-15385) | 0.6711 | 0.000 | 4 |
K2Zn3P4(HO3)4 (mp-707310) | 0.6582 | 0.010 | 5 |
CsUGa(PO5)2 (mp-559852) | 0.7151 | 0.000 | 5 |
Rb2LiC3S3(OF)9 (mp-555189) | 0.7110 | 0.122 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P N Cl |
Final Energy/Atom-4.3063 eV |
Corrected Energy-85.3509 eV
Uncorrected energy = -77.5139 eV
Composition-based energy adjustment (-0.361 eV/atom x 3.0 atoms) = -1.0830 eV
Composition-based energy adjustment (-0.614 eV/atom x 11.0 atoms) = -6.7540 eV
Corrected energy = -85.3509 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)