material

Na3PS3O

ID:

mp-11738

DOI:

10.17188/1188337


Tags: Trisodium trithiooxophosphate(V)

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
Unknown
Formation Energy / Atom
-1.571 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
2.10 g/cm3

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

Decomposes To
Stable
Band Gap
2.830 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
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]
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.002 126.4
GaN (mp-804) <1 0 0> <0 1 1> 0.003 252.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.004 132.5
BN (mp-984) <0 0 1> <1 0 0> 0.011 279.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.015 279.4
MgO (mp-1265) <1 0 0> <0 1 0> 0.023 287.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.024 279.4
GaSe (mp-1943) <1 0 0> <1 1 0> 0.026 271.3
Cu (mp-30) <1 0 0> <0 1 0> 0.034 287.4
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.035 229.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.038 271.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.038 271.3
Au (mp-81) <1 0 0> <1 0 0> 0.046 69.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.047 90.4
Au (mp-81) <1 1 0> <0 1 0> 0.055 172.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.056 112.6
Mg (mp-153) <1 0 1> <0 0 1> 0.057 112.6
BaF2 (mp-1029) <1 1 1> <1 1 0> 0.057 271.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.059 180.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.059 112.6
Ag (mp-124) <1 0 0> <1 0 0> 0.060 69.8
Ag (mp-124) <1 1 0> <0 1 0> 0.062 172.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.062 279.4
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.064 209.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.067 271.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.068 139.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.068 139.7
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.070 287.4
PbSe (mp-2201) <1 1 1> <1 1 0> 0.076 271.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.079 112.6
GaSb (mp-1156) <1 1 1> <1 1 0> 0.089 271.3
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.093 252.8
InP (mp-20351) <1 0 0> <1 0 0> 0.096 69.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.096 90.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.099 279.4
CsI (mp-614603) <1 1 0> <1 0 1> 0.099 265.0
CdSe (mp-2691) <1 1 1> <1 1 0> 0.102 271.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.106 279.4
GaAs (mp-2534) <1 0 0> <1 0 1> 0.108 132.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.109 132.5
Ge (mp-32) <1 0 0> <1 0 1> 0.112 132.5
BN (mp-984) <1 0 0> <1 1 0> 0.112 271.3
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.113 279.4
CdS (mp-672) <1 0 1> <0 1 0> 0.118 287.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.118 90.4
LiF (mp-1138) <1 0 0> <1 0 1> 0.123 132.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.127 132.5
SiC (mp-7631) <1 0 0> <0 1 0> 0.127 229.9
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.131 252.8
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.133 126.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
49 14 19 0 0 0
14 46 17 0 0 0
19 17 50 0 0 0
0 0 0 11 0 0
0 0 0 0 15 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
24.9 -4.9 -7.6 0 0 0
-4.9 26.2 -7.2 0 0 0
-7.6 -7.2 25.2 0 0 0
0 0 0 90.6 0 0
0 0 0 0 68.7 0
0 0 0 0 0 122.3
Shear Modulus GV
13 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba3TaAs3O (mp-18090) 0.5356 0.000 4
Na3VS3O (mp-19422) 0.2988 0.113 4
Na3VS3O (mp-637389) 0.3340 0.113 4
Sr3TaAs3O (mp-18199) 0.5698 0.000 4
Ba3NbAs3O (mp-18177) 0.5464 0.000 4
Rb4SnO4 (mp-7118) 0.5017 0.000 3
Rb4PbO4 (mp-756746) 0.5341 0.000 3
K4GeO4 (mp-14411) 0.5022 0.001 3
Rb4FeO4 (mp-769793) 0.4731 0.000 3
K4TiO4 (mp-769947) 0.5353 0.007 3
LiCaMgSiN3 (mp-1020108) 0.6407 0.004 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
18
U Values
--
Pseudopotentials
VASP PAW: O Na_pv P S
Final Energy/Atom
-4.5672 eV
Corrected Energy
-78.4598 eV
-78.4598 eV = -73.0745 eV (uncorrected energy) - 5.3853 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 98651

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)