material

Na3PS4

ID:

mp-28782

DOI:

10.17188/1202839


Tags: High pressure experimental phase Trisodium tetrathiophosphate(V) - alpha

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
-1.215 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
2.15 g/cm3

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

Decomposes To
Stable
Band Gap
2.281 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
P421c [114]
Hall
P 4 2n
Point Group
42m
Crystal System
tetragonal

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 246.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 246.4
Ni (mp-23) <1 0 0> <0 0 1> 0.000 49.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 197.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.002 246.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.007 197.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.008 246.4
GaAs (mp-2534) <1 1 0> <1 0 1> 0.009 140.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.009 281.4
Ge (mp-32) <1 1 0> <1 0 1> 0.009 140.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.011 246.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.011 86.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.011 86.4
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.013 140.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.013 86.4
NaCl (mp-22862) <1 1 1> <1 0 1> 0.014 281.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.014 246.4
LiF (mp-1138) <1 1 0> <1 0 1> 0.016 70.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.019 281.4
C (mp-48) <0 0 1> <1 0 1> 0.023 211.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.024 246.4
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.025 281.4
Ni (mp-23) <1 1 0> <1 0 1> 0.025 70.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.026 251.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.026 197.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.027 246.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.031 86.4
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.033 211.0
LaF3 (mp-905) <1 0 0> <1 1 0> 0.041 213.0
Ni (mp-23) <1 1 1> <1 1 1> 0.042 86.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.045 246.4
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.048 281.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.050 197.1
Al (mp-134) <1 1 0> <1 0 1> 0.051 70.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.052 284.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.053 284.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.054 150.6
Mg (mp-153) <1 1 1> <0 0 1> 0.062 246.4
GaAs (mp-2534) <1 1 1> <1 0 1> 0.063 281.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.065 344.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.065 213.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.067 197.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.067 147.8
AlN (mp-661) <1 0 0> <0 0 1> 0.072 246.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.072 344.9
Al (mp-134) <1 1 1> <1 1 1> 0.075 86.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.076 70.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.081 197.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.081 211.0
C (mp-66) <1 1 0> <1 1 0> 0.089 71.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 10 16 0 0 0
10 45 16 0 0 0
16 16 40 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
26 -2.3 -9.4 0 0 0
-2.3 26 -9.4 0 0 0
-9.4 -9.4 32.4 0 0 0
0 0 0 147.9 0 0
0 0 0 0 147.9 0
0 0 0 0 0 93.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3Na3(NO4)2 (mp-557181) 0.6957 0.030 4
Rb2Na2SiO4 (mp-559711) 0.6850 0.000 4
SrCa2WN4 (mp-567568) 0.7235 0.000 4
SnHg6(As2Br3)2 (mp-567185) 0.7343 0.000 4
CsK4GaO4 (mp-14429) 0.7201 0.000 4
VCl4 (mp-570763) 0.7015 0.000 2
Na4SnSe4 (mp-28768) 0.5556 0.000 3
Na4SnS4 (mp-29628) 0.5557 0.000 3
Cs4GeO4 (mp-779716) 0.6077 0.000 3
Rb4SiO4 (mp-768813) 0.6046 0.000 3
Cs4SiO4 (mp-771255) 0.6005 0.000 3
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
Final Energy/Atom
-4.1151 eV
Corrected Energy
-71.1487 eV
-71.1487 eV = -65.8410 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72860
Submitted by
User remarks:
  • High pressure experimental phase
  • Trisodium tetrathiophosphate(V) - alpha

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)