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-2.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 |
Band Gap5.553 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 289.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 289.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 174.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 289.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 289.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 289.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 289.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 146.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 289.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 289.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 289.1 |
BN (mp-984) | <1 0 0> | <1 0 1> | 174.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 96.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 192.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 289.1 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 174.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 146.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 289.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 146.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 146.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 289.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 146.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 289.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 96.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 289.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 174.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 289.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 289.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 289.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 174.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 289.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 174.9 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 146.0 |
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 | 0.00000 | -0.00438 | -0.03138 |
-0.03138 | 0.03138 | 0.00000 | -0.00438 | 0.00000 | 0.00000 |
-0.02210 | -0.02210 | -0.04702 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.05646 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.16 | -0.00 | -0.00 |
-0.00 | 2.16 | -0.00 |
-0.00 | -0.00 | 2.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.88 | -0.00 | -0.00 |
-0.00 | 2.88 | -0.00 |
-0.00 | -0.00 | 2.88 |
Polycrystalline dielectric constant
εpoly∞
2.16
|
Polycrystalline dielectric constant
εpoly
2.88
|
Refractive Index n1.47 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PNCl2 (mp-23375) | 0.4426 | 0.004 | 3 |
P2S2O3 (mp-3667) | 0.3088 | 0.000 | 3 |
S3N2O5 (mp-29224) | 0.3114 | 0.187 | 3 |
PNF2 (mp-559655) | 0.3824 | 0.010 | 3 |
PNF2 (mp-560275) | 0.4285 | 0.015 | 3 |
H2CSO4 (mp-995221) | 0.5164 | 0.305 | 4 |
PNClF (mp-554472) | 0.5674 | 0.008 | 4 |
P6N6Cl10O (mp-680008) | 0.5177 | 0.012 | 4 |
CsBS3O11 (mp-1019717) | 0.5766 | 0.000 | 4 |
Cs2B2S3O13 (mp-1019604) | 0.4895 | 0.000 | 4 |
CrO3 (mp-776563) | 0.4290 | 0.101 | 2 |
SO3 (mp-561397) | 0.3912 | 0.003 | 2 |
SeO3 (mp-27519) | 0.4602 | 0.018 | 2 |
SO3 (mp-2414) | 0.4242 | 0.000 | 2 |
P2O5 (mp-2452) | 0.4604 | 0.000 | 2 |
PS2N3(Cl2O)2 (mp-559089) | 0.5821 | 0.240 | 5 |
P3SN4Cl5O (mp-624218) | 0.5199 | 0.085 | 5 |
CSCl(OF)3 (mp-558648) | 0.7099 | 0.080 | 5 |
CsS2N(O2F)2 (mp-541750) | 0.6631 | 0.073 | 5 |
P2SN3Cl5O (mp-556186) | 0.5541 | 0.139 | 5 |
CSe2S2N2(OF)3 (mp-555329) | 0.7335 | 0.222 | 6 |
PS2N3Cl2(OF)2 (mp-558888) | 0.3912 | 0.278 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.7097 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P O |
Final Energy/Atom-7.0186 eV |
Corrected Energy-210.5670 eV
-210.5670 eV = -196.5212 eV (uncorrected energy) - 14.0458 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)