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Cs2Pt3Se4

Elasticity Data ELA

MP-ID: mp-14338 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2Pt3Se4
MP-ID
mp-14338
Elements
3
Sites
9
Density
7.1704
g/cm³
Volume
270.24
ų
Cell a
6.6241
Å
Cell b
6.6241
Å
Cell c
7.8166
Å
α Angle
102.48
°
β Angle
102.48
°
γ Angle
119.33
°
Space Group
Fmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.53 7.0646 100.0 (0,0,1)
15.50 5.7173 1.8 (1,-1,0)
16.58 5.3455 12.4 (1,0,-1)
16.58 5.3455 4.1 (0,1,0)
19.98 4.4442 18.9 (1,-1,1)
24.39 3.6498 35.1 (1,0,-2)
26.65 3.3453 8.7 (1,1,-1)
27.67 3.2244 9.4 (2,-1,0)
29.54 3.0235 3.6 (1,1,-2)
29.73 3.0050 5.8 (1,-1,2)
30.97 2.8874 17.2 (2,0,-1)
30.97 2.8874 17.2 (0,2,-1)
31.29 2.8586 17.3 (2,-2,0)
33.07 2.7091 33.9 (2,-1,1)
33.07 2.7091 11.3 (1,-2,-1)
33.53 2.6727 21.3 (2,0,-2)
33.53 2.6727 7.1 (0,2,0)
33.83 2.6499 14.0 (2,-2,1)
37.01 2.4289 24.2 (1,1,-3)
38.22 2.3549 7.9 (0,0,3)
40.35 2.2355 19.3 (2,0,-3)
40.60 2.2221 9.1 (2,-2,2)
42.03 2.1497 18.1 (2,-1,2)
42.25 2.1390 1.8 (3,-2,0)
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Energy Properties

Formation Energy/atom
-0.91359
eV/atom
Energy/atom
-4.69281
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.9417
eV/atom
Volume/atom
30.03
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.333
eV
Direct Gap
No
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
15.169
GPa
GVRH
6.519
GPa
Young's Modulus E
17.106
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.327
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
4.035
Lame λ
10.823
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.0350
Homogeneous Poisson ν
0.3120
Debye Temperature
128.6
K
Sound Velocity
1,066.7
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-14338
Reference Citation

The crystal structure and related material properties of Cs2Pt3Se4 were obtained from the Materials Project database (MP-ID: mp-14338, 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_Cs2Pt3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62406570
_cell_length_b   6.62406519
_cell_length_c   7.81662306
_cell_angle_alpha   102.48218769
_cell_angle_beta   102.48218626
_cell_angle_gamma   119.33428385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Pt3Se4
_chemical_formula_sum   'Cs2 Pt3 Se4'
_cell_volume   270.23507043
_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
  Cs  Cs0  1  0.64626359  0.64626359  0.29252817  1.0
  Cs  Cs1  1  0.35373641  0.35373641  0.70747183  1.0
  Pt  Pt2  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pt  Pt3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt4  1  -0.00000000  0.50000000  -0.00000000  1.0
  Se  Se5  1  0.72135992  0.05665821  0.77801713  1.0
  Se  Se6  1  0.05665821  0.72135992  0.77801713  1.0
  Se  Se7  1  0.27864008  0.94334179  0.22198287  1.0
  Se  Se8  1  0.94334179  0.27864008  0.22198287  1.0
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