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CeTh2(SiIr)4

High-Entropy Materials HEA

MP-ID: mp-3245771 · Space group: Imm2 (#44)

Basic Information

Formula
CeTh2(SiIr)4
MP-ID
mp-3245771
Elements
4
Sites
11
Density
11.8084
g/cm³
Volume
208.88
ų
Cell a
4.0810
Å
Cell b
4.1985
Å
Cell c
12.5379
Å
α Angle
80.36
°
β Angle
80.63
°
γ Angle
90.00
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.25 12.1913 22.4 (0,0,1)
21.48 4.1376 16.6 (0,1,0)
21.87 4.0638 5.3 (0,0,3)
22.08 4.0250 1.4 (1,0,1)
23.85 3.7302 22.2 (0,1,-1)
28.52 3.1297 13.4 (1,0,3)
28.52 3.1297 13.4 (1,0,-2)
29.30 3.0478 29.3 (0,0,4)
30.55 2.9263 1.7 (1,1,1)
31.44 2.8455 2.0 (1,-1,1)
33.43 2.6808 3.3 (0,1,-3)
33.43 2.6808 3.3 (0,1,4)
33.83 2.6494 22.0 (1,0,4)
33.83 2.6494 22.0 (1,0,-3)
33.98 2.6381 100.0 (1,-1,2)
33.98 2.6381 100.0 (1,1,-1)
37.89 2.3747 1.4 (1,-1,3)
39.59 2.2764 22.5 (0,1,-4)
42.84 2.1109 6.8 (1,-1,4)
42.84 2.1109 2.3 (1,-1,-4)
43.09 2.0992 37.5 (0,2,1)
44.40 2.0405 34.4 (2,0,1)
44.59 2.0319 7.6 (0,0,6)
46.32 1.9602 12.3 (0,1,-5)
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Energy Properties

Formation Energy/atom
-1.14733
eV/atom
Energy/atom
-39.54039
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.5404
eV/atom
Volume/atom
18.99
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
0.5783
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002770
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2637
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5060
J/mol·K
Ω Parameter
1.4493
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.298%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3853
smaller = more stable mixing
VEC
5.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.159
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9115
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245771
Reference Citation

The crystal structure and related material properties of CeTh2(SiIr)4 were obtained from the Materials Project database (MP-ID: mp-3245771, 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_CeTh2(SiIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08096789
_cell_length_b   4.19847152
_cell_length_c   12.53784905
_cell_angle_alpha   80.36147175
_cell_angle_beta   80.63367102
_cell_angle_gamma   89.99999711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTh2(SiIr)4
_chemical_formula_sum   'Ce1 Th2 Si4 Ir4'
_cell_volume   208.88327551
_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
  Ce  Ce0  1  0.14531611  0.64531611  0.70936677  1.0
  Th  Th1  1  0.00097599  0.00097599  0.99804902  1.0
  Th  Th2  1  0.85434944  0.35434944  0.29130313  1.0
  Si  Si3  1  0.69651039  0.19651039  0.60697921  1.0
  Si  Si4  1  0.30249049  0.80249049  0.39501702  1.0
  Si  Si5  1  0.45132118  0.45132118  0.09735764  1.0
  Si  Si6  1  0.54997825  0.54997825  0.90004149  1.0
  Ir  Ir7  1  0.59749513  0.09749513  0.80500973  1.0
  Ir  Ir8  1  0.40182819  0.90182819  0.19634262  1.0
  Ir  Ir9  1  0.24945743  0.24945743  0.50108515  1.0
  Ir  Ir10  1  0.75027639  0.75027639  0.49944721  1.0
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