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Na3PS4

Elasticity Data ELA

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

Basic Information

Formula
Na3PS4
MP-ID
mp-985584
Elements
3
Sites
8
Density
2.2609
g/cm³
Volume
167.61
ų
Cell a
6.0160
Å
Cell b
6.0160
Å
Cell c
6.0160
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 18)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.288
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
22.647
GPa
GVRH
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 AU
4.7090
Homogeneous Poisson ν
0.3740
Debye Temperature
202.2
K
Sound Velocity
1,872.8
m/s
Homogeneity
0.3740

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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