material

Na3P(SO)2

ID:

mp-558432

DOI:

10.17188/1270336


Tags: High pressure experimental phase Trisodium dithiodioxophosphate(V)

Material Details

Final Magnetic Moment
0.001 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
-1.905 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
2.18 g/cm3

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

Decomposes To
Stable
Band Gap
3.279 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
Au (mp-81) <1 0 0> <0 1 0> 0.001 104.7
C (mp-48) <0 0 1> <0 0 1> 0.005 269.6
AlN (mp-661) <1 0 1> <0 1 1> 0.005 124.5
Ag (mp-124) <1 0 0> <0 1 0> 0.011 104.7
Au (mp-81) <1 1 0> <0 1 1> 0.030 124.5
Mg (mp-153) <1 0 1> <0 1 0> 0.033 209.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.049 202.2
Ag (mp-124) <1 1 0> <0 1 1> 0.055 124.5
GaN (mp-804) <1 0 1> <0 0 1> 0.059 134.8
InP (mp-20351) <1 0 0> <0 1 0> 0.063 104.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.072 134.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.080 269.6
AlN (mp-661) <1 1 1> <0 0 1> 0.082 202.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.084 209.3
InP (mp-20351) <1 1 0> <0 0 1> 0.085 202.2
PbS (mp-21276) <1 0 0> <0 1 1> 0.106 249.0
PbS (mp-21276) <1 1 0> <0 0 1> 0.109 202.2
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.121 124.5
MgO (mp-1265) <1 1 1> <0 1 1> 0.137 124.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.143 202.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.148 67.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.153 134.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.156 269.6
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.160 209.3
Ge (mp-32) <1 0 0> <0 0 1> 0.174 67.4
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.186 269.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.191 134.8
BN (mp-984) <1 0 1> <0 0 1> 0.192 202.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.195 269.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.210 67.4
BN (mp-984) <0 0 1> <0 0 1> 0.217 269.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.223 269.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.236 67.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.247 202.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.266 134.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.286 269.6
GaSe (mp-1943) <1 0 0> <0 1 0> 0.309 209.3
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.372 209.3
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.397 209.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 15 19 0 0 0
15 39 18 0 0 0
19 18 64 0 0 0
0 0 0 15 0 0
0 0 0 0 14 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
23 -6.5 -4.9 0 0 0
-6.5 31.9 -7.3 0 0 0
-4.9 -7.3 19.1 0 0 0
0 0 0 65.4 0 0
0 0 0 0 72.6 0
0 0 0 0 0 102.3
Shear Modulus GV
15 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb3FeO3 (mp-770483) 0.5935 0.018 3
Ca2SiO4 (mp-676278) 0.6039 0.177 3
Na5AlO4 (mp-13998) 0.5913 0.000 3
Na2GeSe3 (mp-28278) 0.6094 0.000 3
Li5BO4 (mp-768960) 0.5975 0.047 3
Na2VPO6 (mp-764095) 0.6239 0.021 4
K2CuSbS3 (mp-554343) 0.6191 0.001 4
CsK4TlO4 (mp-562074) 0.6154 0.000 4
Na3V(SO)2 (mp-565779) 0.3163 0.065 4
KNa4GaO4 (mp-14428) 0.6228 0.000 4
Sr2AlCu2NiO7 (mvc-864) 0.6645 0.135 5
Sr2AlCrCu2O7 (mvc-883) 0.6713 0.171 5
Sr2TiAlCu2O7 (mvc-331) 0.6418 0.188 5
Sr2AlGaCu2O7 (mvc-10745) 0.6779 0.097 5
Sr2AlGaFe2O7 (mvc-13325) 0.6308 0.098 5
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 P S O
Final Energy/Atom
-4.9971 eV
Corrected Energy
-341.6655 eV
-341.6655 eV = -319.8135 eV (uncorrected energy) - 21.8520 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413043
Submitted by
User remarks:
  • High pressure experimental phase
  • Trisodium dithiodioxophosphate(V)

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)