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Cs2Ce10Os2I17

High-Entropy Materials HEA

MP-ID: mp-623165 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ce10Os2I17
MP-ID
mp-623165
Elements
4
Sites
31
Density
5.4646
g/cm³
Volume
1,277.73
ų
Cell a
9.9296
Å
Cell b
11.6511
Å
Cell c
11.6511
Å
α Angle
107.57
°
β Angle
93.61
°
γ Angle
93.61
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
7.99 11.0663 43.9 (0,1,0)
8.96 9.8730 51.3 (1,0,0)
9.41 9.4001 37.7 (0,1,-1)
12.52 7.0707 13.5 (1,1,0)
12.93 6.8446 3.5 (0,1,1)
13.00 6.8079 4.4 (1,1,-1)
14.94 5.9288 4.4 (1,-1,-1)
16.02 5.5332 1.6 (0,2,0)
16.53 5.3637 1.6 (1,1,1)
17.62 5.0327 1.5 (1,1,-2)
17.97 4.9365 1.4 (2,0,0)
18.32 4.8429 3.1 (1,2,-1)
18.88 4.7000 7.3 (0,2,-2)
20.02 4.4343 1.9 (0,2,1)
20.32 4.3703 2.1 (2,1,0)
21.04 4.2231 7.2 (2,-1,-1)
21.10 4.2114 2.5 (1,-1,-2)
22.82 3.8970 2.9 (1,2,1)
23.31 3.8158 1.2 (2,1,-2)
24.13 3.6888 5.3 (0,3,0)
24.38 3.6517 19.4 (2,-1,2)
24.38 3.6517 19.4 (2,2,-1)
25.03 3.5575 35.1 (1,0,-3)
25.19 3.5353 1.7 (2,2,0)
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Energy Properties

Formation Energy/atom
-1.37782
eV/atom
Energy/atom
-4.91164
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.7038
eV/atom
Volume/atom
41.22
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.8346
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.006910
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.548
Element Family
Metalloid-Nonmetal
Solute Fraction
0.452
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0481
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7138
J/mol·K
Ω Parameter
3.2609
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.506%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7652
smaller = more stable mixing
VEC
4.290
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.109
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7560
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-623165
Reference Citation

The crystal structure and related material properties of Cs2Ce10Os2I17 were obtained from the Materials Project database (MP-ID: mp-623165, 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_Cs2Ce10Os2I17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92960537
_cell_length_b   11.65109411
_cell_length_c   11.65109401
_cell_angle_alpha   107.56834719
_cell_angle_beta   93.61138139
_cell_angle_gamma   93.61138453
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Ce10Os2I17
_chemical_formula_sum   'Cs2 Ce10 Os2 I17'
_cell_volume   1277.72977953
_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  0.00000000  0.82573424  0.17426576  1.0
  Cs  Cs1  1  0.00000000  0.17426576  0.82573424  1.0
  Ce  Ce2  1  0.55696224  0.83086967  0.83086967  1.0
  Ce  Ce3  1  0.81974794  0.29297906  0.29297906  1.0
  Ce  Ce4  1  0.42774213  0.79068252  0.49371492  1.0
  Ce  Ce5  1  0.57225787  0.50628508  0.20931748  1.0
  Ce  Ce6  1  0.18025206  0.70702094  0.70702094  1.0
  Ce  Ce7  1  0.67965880  0.56316050  0.56316050  1.0
  Ce  Ce8  1  0.32034120  0.43683950  0.43683950  1.0
  Ce  Ce9  1  0.42774213  0.49371492  0.79068252  1.0
  Ce  Ce10  1  0.57225787  0.20931748  0.50628508  1.0
  Ce  Ce11  1  0.44303776  0.16913033  0.16913033  1.0
  Os  Os12  1  0.57053430  0.35887669  0.35887669  1.0
  Os  Os13  1  0.42946570  0.64112331  0.64112331  1.0
  I  I14  1  0.42010372  0.97048002  0.30992358  1.0
  I  I15  1  0.86207478  0.11412875  0.45062695  1.0
  I  I16  1  0.42010372  0.30992358  0.97048002  1.0
  I  I17  1  0.72581157  0.74733158  0.40038226  1.0
  I  I18  1  0.13059999  0.21106317  0.21106317  1.0
  I  I19  1  0.57989628  0.69007642  0.02951998  1.0
  I  I20  1  0.27418843  0.59961774  0.25266842  1.0
  I  I21  1  0.86207478  0.45062695  0.11412875  1.0
  I  I22  1  0.27418843  0.25266842  0.59961774  1.0
  I  I23  1  0.57989628  0.02951998  0.69007642  1.0
  I  I24  1  0.72581157  0.40038226  0.74733158  1.0
  I  I25  1  0.71877358  0.06208771  0.06208771  1.0
  I  I26  1  0.13792522  0.54937305  0.88587125  1.0
  I  I27  1  0.00000000  0.50000000  0.50000000  1.0
  I  I28  1  0.86940001  0.78893683  0.78893683  1.0
  I  I29  1  0.13792522  0.88587125  0.54937305  1.0
  I  I30  1  0.28122642  0.93791229  0.93791229  1.0
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