material

Na3PS4

ID:

mp-985584

DOI:

10.17188/1316704


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
NM
Formation Energy / Atom
-1.122 eV

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

Energy Above Hull / Atom
0.006 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
2.19 g/cm3

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

Decomposes To
Na3PS4
Band Gap
2.553 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
I43m [217]
Hall
I 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

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

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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 197.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 246.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 246.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 246.7
Ni (mp-23) <1 1 1> <1 1 1> 0.001 85.4
Ni (mp-23) <1 1 0> <1 1 0> 0.001 69.8
Ni (mp-23) <1 0 0> <1 0 0> 0.001 49.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 256.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 139.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 256.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.005 197.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.005 139.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.005 246.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.009 246.7
Al (mp-134) <1 1 1> <1 1 1> 0.010 85.4
Al (mp-134) <1 1 0> <1 1 0> 0.010 69.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.013 209.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.013 246.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 85.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 85.4
Ge (mp-32) <1 1 0> <1 1 0> 0.016 139.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.018 246.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.020 279.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.022 85.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.024 69.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.029 345.3
LiF (mp-1138) <1 1 1> <1 1 1> 0.031 85.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.031 256.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.032 69.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.032 197.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.033 246.7
NaCl (mp-22862) <1 1 1> <1 1 0> 0.035 279.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.037 279.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.037 139.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.039 279.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.042 209.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.049 279.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.051 246.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.052 246.7
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.052 170.9
Ag (mp-124) <1 1 1> <1 0 0> 0.056 148.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.058 197.3
AlN (mp-661) <1 0 0> <1 0 0> 0.062 246.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.062 345.3
C (mp-66) <1 0 0> <1 1 1> 0.068 256.3
Mg (mp-153) <1 1 1> <1 0 0> 0.069 246.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.070 148.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.070 209.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.072 279.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.073 85.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 12 12 0 0 0
12 44 12 0 0 0
12 12 44 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
25.7 -5.4 -5.4 0 0 0
-5.4 25.7 -5.4 0 0 0
-5.4 -5.4 25.7 0 0 0
0 0 0 496.4 0 0
0 0 0 0 496.4 0
0 0 0 0 0 496.4
Shear Modulus GV
8 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
7.33
Poisson's Ratio
0.39

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.92883 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.92883 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.92883
Piezoelectric Modulus ‖eijmax
0.92883 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.16 0.00 0.00
0.00 4.16 0.00
0.00 0.00 4.16
Dielectric Tensor εij (total)
11.95 0.00 0.00
0.00 11.95 0.00
0.00 0.00 11.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.16
Polycrystalline dielectric constant εpoly
(total)
11.95
Refractive Index n
2.04
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbTl3S4 (mp-1091384) 0.0116 0.000 3
NbTl3Se4 (mp-1025396) 0.0705 0.000 3
TaTl3Se4 (mp-10644) 0.0688 0.000 3
TaTl3S4 (mp-7562) 0.0321 0.000 3
Tl3VSe4 (mp-1025549) 0.0567 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
-4.1113 eV
Corrected Energy
-34.9027 eV
Uncorrected energy = -32.8907 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Corrected energy = -34.9027 eV

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)