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Na3PS3O

Elasticity Data ELA

MP-ID: mp-11738 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na3PS3O
MP-ID
mp-11738
Elements
4
Sites
16
Density
2.0960
g/cm³
Volume
336.13
ų
Cell a
7.5741
Å
Cell b
7.5741
Å
Cell c
5.9710
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
101.10
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.91 7.4324 1.2 (1,0,0)
15.15 5.8485 35.5 (1,-1,0)
18.44 4.8126 8.2 (1,1,0)
19.07 4.6549 78.0 (1,0,1)
21.27 4.1782 6.6 (1,-1,1)
23.95 3.7162 20.0 (2,0,0)
24.63 3.6138 9.9 (2,-1,0)
28.29 3.1550 10.7 (2,0,1)
28.86 3.0941 73.7 (2,1,0)
28.88 3.0917 8.4 (2,-1,1)
29.93 2.9855 100.0 (0,0,2)
30.57 2.9243 74.3 (2,-2,0)
32.31 2.7704 3.7 (1,0,2)
32.59 2.7472 12.2 (2,1,1)
34.14 2.6262 11.5 (2,-2,1)
35.38 2.5370 10.9 (1,1,2)
35.94 2.4991 6.3 (3,-1,0)
36.26 2.4775 24.1 (3,0,0)
37.37 2.4063 19.9 (2,2,0)
38.69 2.3275 1.4 (2,0,2)
39.07 2.3053 6.1 (3,-1,1)
39.14 2.3017 1.1 (2,-1,2)
39.38 2.2883 1.9 (3,0,1)
39.65 2.2732 10.2 (3,-2,0)
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Energy Properties

Formation Energy/atom
-1.49309
eV/atom
Energy/atom
-4.84319
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.5687
eV/atom
Volume/atom
21.01
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.839
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
25.786
GPa
GVRH
12.971
GPa
Young's Modulus E
33.325
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.988
Vickers Hardness Est.
1.008
GPa
Ductility
Brittle
Anisotropy
0.392
Lame λ
17.139
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.375
Element Family
Alkali-AlkEarth
Solute Fraction
0.625
Interstitial Fraction
0.125

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3920
Homogeneous Poisson ν
0.2850
Debye Temperature
307.1
K
Sound Velocity
2,773.3
m/s
Homogeneity
0.2850

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11738
Reference Citation

The crystal structure and related material properties of Na3PS3O were obtained from the Materials Project database (MP-ID: mp-11738, 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_Na3PS3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57406163
_cell_length_b   7.57406163
_cell_length_c   5.97102100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.10009146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3PS3O
_chemical_formula_sum   'Na6 P2 S6 O2'
_cell_volume   336.12799454
_cell_formula_units_Z   2
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  0.91545800  0.68163600  0.25329100  1.0
  Na  Na1  1  0.63089400  0.36910600  0.70518900  1.0
  Na  Na2  1  0.36910600  0.63089400  0.20518900  1.0
  Na  Na3  1  0.31836400  0.08454200  0.25329100  1.0
  Na  Na4  1  0.08454200  0.31836400  0.75329100  1.0
  Na  Na5  1  0.68163600  0.91545800  0.75329100  1.0
  P  P6  1  0.79425000  0.20575000  0.14557000  1.0
  P  P7  1  0.20575000  0.79425000  0.64557000  1.0
  S  S8  1  0.04502500  0.31075200  0.27116200  1.0
  S  S9  1  0.62090900  0.37909100  0.23121800  1.0
  S  S10  1  0.37909100  0.62090900  0.73121800  1.0
  S  S11  1  0.95497500  0.68924800  0.77116200  1.0
  S  S12  1  0.68924800  0.95497500  0.27116200  1.0
  S  S13  1  0.31075200  0.04502500  0.77116200  1.0
  O  O14  1  0.80304600  0.19695400  0.88721600  1.0
  O  O15  1  0.19695400  0.80304600  0.38721500  1.0
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