Na3PS4

Elasticity Data ELA

MP-ID: mp-985584 · Space group: I-43m (#217)

Materials Project API

Basic Information

Formula

Na3PS4

MP-ID

mp-985584

Elements

Sites

Density

2.2609

g/cm³

Volume

167.61

Å³

Cell a

6.0160

Cell b

6.0160

Cell c

6.0160

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
18.06	4.9120	44.8	(1,0,0)
25.65	3.4733	5.3	(1,1,-1)
31.55	2.8360	100.0	(1,1,0)
36.59	2.4560	88.9	(2,0,0)
41.09	2.1967	19.2	(2,1,-1)
45.22	2.0053	19.4	(1,1,1)
49.07	1.8566	11.1	(2,1,0)
52.71	1.7367	1.9	(2,2,-2)
56.18	1.6374	39.0	(3,0,0)
59.51	1.5533	32.9	(3,1,-1)
62.74	1.4810	6.3	(2,1,1)
65.87	1.4180	19.8	(2,2,0)
68.93	1.3624	5.1	(3,1,0)
74.87	1.2683	11.1	(3,2,-1)
77.77	1.2280	6.2	(4,0,0)
80.65	1.1913	5.3	(2,2,1)
83.50	1.1578	20.4	(3,1,1)
86.33	1.1269	5.1	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.11272

eV/atom

Energy/atom

-4.36150

eV/atom

Energy above Hull

0.0071

eV/atom

Uncorrected Energy

-7.5222

eV/atom

Volume/atom

20.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.288

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

22.647

GPa

G_VRH

6.232

GPa

Young's Modulus E

17.125

GPa

Poisson Ratio ν

0.374

Pugh Ratio K/G

3.634

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.709

Lame λ

18.492

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.125

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.7090

Homogeneous Poisson ν

0.3740

Debye Temperature

202.2

Sound Velocity

1,872.8

m/s

Homogeneity

0.3740

Related Tasks

Related computation task IDs (6)

aaaclnze aaadoevy aaadvssm aaaelpob aaaepefr aaafbecq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985584

Reference Citation

The crystal structure and related material properties of Na3PS4 were obtained from the Materials Project database (MP-ID: mp-985584, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Na3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01599144
_cell_length_b   6.01599144
_cell_length_c   6.01599144
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3PS4
_chemical_formula_sum   'Na3 P1 S4'
_cell_volume   167.60992786
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  -0.00000000  0.50000000  0.50000000  1.0
  Na  Na1  1  0.50000000  0.50000000  -0.00000000  1.0
  Na  Na2  1  0.50000000  0.00000000  0.50000000  1.0
  P  P3  1  -0.00000000  0.00000000  -0.00000000  1.0
  S  S4  1  0.34167049  0.00000000  -0.00000000  1.0
  S  S5  1  0.65832951  0.65832951  0.65832951  1.0
  S  S6  1  -0.00000000  -0.00000000  0.34167049  1.0
  S  S7  1  -0.00000000  0.34167049  0.00000000  1.0

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