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Cs2Pt

Elasticity Data ELA

MP-ID: mp-13548 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs2Pt
MP-ID
mp-13548
Elements
2
Sites
6
Density
6.6366
g/cm³
Volume
230.64
ų
Cell a
5.8071
Å
Cell b
5.8071
Å
Cell c
7.8973
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
17.64 5.0291 1.7 (1,0,-1,0)
20.94 4.2420 6.7 (1,0,-1,1)
22.52 3.9486 13.0 (0,0,0,2)
28.74 3.1057 99.3 (1,0,-1,2)
30.79 2.9036 100.0 (2,-1,-1,0)
37.54 2.3960 1.1 (2,0,-2,1)
38.48 2.3392 19.9 (2,-1,-1,2)
38.60 2.3323 1.6 (1,0,-1,3)
42.63 2.1210 11.3 (2,0,-2,2)
42.63 2.1210 22.6 (2,-2,0,2)
45.97 1.9743 11.0 (0,0,0,4)
49.31 1.8481 1.7 (3,-1,-2,1)
53.50 1.7127 23.2 (3,-1,-2,2)
53.50 1.7127 11.6 (2,-3,1,2)
54.76 1.6764 19.7 (3,0,-3,0)
56.35 1.6327 36.1 (2,-1,-1,4)
59.95 1.5431 1.8 (3,0,-3,2)
59.95 1.5431 3.7 (3,-3,0,2)
64.15 1.4518 12.3 (4,-2,-2,0)
68.91 1.3626 2.4 (4,-2,-2,2)
68.91 1.3626 1.2 (2,-4,2,2)
71.77 1.3152 9.8 (4,-1,-3,2)
71.77 1.3152 4.9 (3,-4,1,2)
74.21 1.2779 16.2 (3,0,-3,4)
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Energy Properties

Formation Energy/atom
-0.06368
eV/atom
Energy/atom
-33.96522
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.9652
eV/atom
Volume/atom
38.44
ų
c/a Ratio
1.3599

Electronic Properties

Metallic
Non-metal
Band Gap
1.674
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
12.618
GPa
GVRH
4.817
GPa
Young's Modulus E
12.820
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.619
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.732
Lame λ
9.407
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.7320
Homogeneous Poisson ν
0.3310
Debye Temperature
112.2
K
Sound Velocity
955.4
m/s
Homogeneity
0.3310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13548
Reference Citation

The crystal structure and related material properties of Cs2Pt were obtained from the Materials Project database (MP-ID: mp-13548, 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_Cs2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80714491
_cell_length_b   5.80714423
_cell_length_c   7.89728909
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999758
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Pt
_chemical_formula_sum   'Cs4 Pt2'
_cell_volume   230.63964163
_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
  Cs  Cs0  1  0.66666700  0.33333300  0.25000000  1.0
  Cs  Cs1  1  0.33333300  0.66666700  0.75000000  1.0
  Cs  Cs2  1  0.00000000  -0.00000000  0.00000000  1.0
  Cs  Cs3  1  0.00000000  -0.00000000  0.50000000  1.0
  Pt  Pt4  1  0.66666700  0.33333300  0.75000000  1.0
  Pt  Pt5  1  0.33333300  0.66666700  0.25000000  1.0
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