material

Na3PSO3

ID:

mp-542136

DOI:

10.17188/1266426


Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.238 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
2.41 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.896 eV

In 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.

Space Group

Hermann Mauguin
R3c [161]
Hall
R 3 2"c
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 62.8
LaF3 (mp-905) <1 1 0> <1 1 1> 0.004 185.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 62.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.013 251.0
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.014 185.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.018 251.0
InP (mp-20351) <1 1 0> <1 0 0> 0.030 100.9
Cu (mp-30) <1 1 0> <1 0 0> 0.036 201.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.036 313.8
Al (mp-134) <1 1 1> <0 0 1> 0.038 251.0
PbS (mp-21276) <1 1 0> <1 0 0> 0.044 100.9
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.044 185.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.050 100.9
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.072 174.8
C (mp-66) <1 1 0> <1 0 0> 0.073 201.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.074 100.9
Ni (mp-23) <1 1 1> <0 0 1> 0.081 62.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.090 313.8
InP (mp-20351) <1 1 1> <0 0 1> 0.096 62.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.111 100.9
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.121 313.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.127 313.8
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.129 313.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.130 237.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.132 188.3
Au (mp-81) <1 0 0> <0 0 1> 0.142 313.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.142 188.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.146 313.8
Cu (mp-30) <1 0 0> <0 0 1> 0.146 313.8
Ag (mp-124) <1 0 0> <0 0 1> 0.149 313.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.154 188.3
LaF3 (mp-905) <1 0 0> <0 0 1> 0.169 313.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.199 251.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.201 188.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.209 188.3
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.217 313.8
InP (mp-20351) <1 0 0> <0 0 1> 0.225 313.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.233 188.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.246 174.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.256 188.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.263 251.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.283 251.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.302 313.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.360 313.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.395 100.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.418 188.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.420 251.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.455 251.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.466 188.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.476 188.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 26 24 3 0 0
26 66 24 -3 -0 0
24 24 62 -0 -0 0
3 -3 -0 23 0 -0
0 -0 -0 0 23 3
0 0 0 -0 3 20
Compliance Tensor Sij (10-12Pa-1)
19.4 -6 -5.1 -2.9 0 0
-6 19.4 -5.1 2.9 0 0
-5.1 -5.1 20 0 0 0
-2.9 2.9 0 44.1 0 0
0 0 0 0 44.1 -5.8
0 0 0 0 -5.8 50.7
Shear Modulus GV
21 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3VO4 (mp-779358) 0.5918 0.048 3
Tl4SnS4 (mp-5818) 0.6308 0.000 3
Mn2PO5 (mp-770541) 0.6230 0.059 3
Ba3MoN4 (mp-8863) 0.6151 0.000 3
Ba3WN4 (mp-14743) 0.6158 0.000 3
LiSiBi3O7 (mp-757777) 0.7270 0.042 4
Rb2Na2SiO4 (mp-559711) 0.7250 0.000 4
Na3VSO3 (mp-565254) 0.2525 0.038 4
K3VSO3 (mp-565879) 0.5556 0.000 4
NaZn(HO)3 (mp-695960) 0.7060 0.003 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv O P S
Final Energy/Atom
-5.4263 eV
Corrected Energy
-92.3620 eV
-92.3620 eV = -86.8213 eV (uncorrected energy) - 5.5407 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)