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CeThSe3

High-Entropy Materials HEA

MP-ID: mp-3296972 · Space group: Pnma (#62)

Basic Information

Formula
CeThSe3
MP-ID
mp-3296972
Elements
3
Sites
20
Density
7.5021
g/cm³
Volume
539.23
ų
Cell a
11.4169
Å
Cell b
4.0983
Å
Cell c
11.5244
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
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
10.91 8.1107 5.9 (1,0,1)
15.38 5.7622 31.9 (0,0,2)
15.52 5.7084 3.6 (2,0,0)
17.24 5.1442 2.1 (1,0,2)
21.92 4.0554 72.0 (2,0,2)
23.03 3.8614 18.2 (0,1,1)
24.33 3.6579 30.0 (1,1,1)
24.45 3.6409 18.3 (1,0,3)
24.64 3.6137 42.2 (3,0,1)
26.78 3.3292 34.8 (2,1,0)
27.83 3.2054 41.8 (1,1,2)
28.00 3.1870 3.1 (2,0,3)
28.10 3.1756 15.3 (3,0,2)
31.02 2.8826 65.5 (2,1,2)
31.04 2.8811 9.3 (0,0,4)
31.34 2.8542 9.1 (4,0,0)
31.93 2.8027 49.6 (0,1,3)
32.04 2.7935 6.2 (1,0,4)
32.31 2.7705 22.8 (4,0,1)
32.91 2.7219 100.0 (1,1,3)
33.05 2.7105 56.5 (3,1,1)
34.88 2.5721 37.7 (2,0,4)
35.09 2.5577 13.1 (4,0,2)
35.77 2.5102 33.7 (3,1,2)
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Energy Properties

Formation Energy/atom
-2.07876
eV/atom
Energy/atom
-31.52888
eV/atom
Energy above Hull
0.0324
eV/atom
Uncorrected Energy
-31.5289
eV/atom
Volume/atom
26.96
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
6.5820
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.012210
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.314%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6589
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296972
Reference Citation

The crystal structure and related material properties of CeThSe3 were obtained from the Materials Project database (MP-ID: mp-3296972, 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_CeThSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.41687866
_cell_length_b   4.09829846
_cell_length_c   11.52444256
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeThSe3
_chemical_formula_sum   'Ce4 Th4 Se12'
_cell_volume   539.22608903
_cell_formula_units_Z   4
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  0.48150608  0.25000000  0.18376633  1.0
  Ce  Ce1  1  0.98150608  0.25000000  0.31623367  1.0
  Ce  Ce2  1  0.51849392  0.75000000  0.81623367  1.0
  Ce  Ce3  1  0.01849392  0.75000000  0.68376633  1.0
  Th  Th4  1  0.69383937  0.75000000  0.48907422  1.0
  Th  Th5  1  0.19383937  0.75000000  0.01092578  1.0
  Th  Th6  1  0.30616063  0.25000000  0.51092578  1.0
  Th  Th7  1  0.80616063  0.25000000  0.98907422  1.0
  Se  Se8  1  0.55258104  0.25000000  0.62232586  1.0
  Se  Se9  1  0.05258104  0.25000000  0.87767414  1.0
  Se  Se10  1  0.44741896  0.75000000  0.37767414  1.0
  Se  Se11  1  0.94741896  0.75000000  0.12232586  1.0
  Se  Se12  1  0.62564872  0.75000000  0.05581232  1.0
  Se  Se13  1  0.12564872  0.75000000  0.44418768  1.0
  Se  Se14  1  0.37435128  0.25000000  0.94418768  1.0
  Se  Se15  1  0.87435128  0.25000000  0.55581232  1.0
  Se  Se16  1  0.71802856  0.25000000  0.30227449  1.0
  Se  Se17  1  0.21802856  0.25000000  0.19772551  1.0
  Se  Se18  1  0.28197144  0.75000000  0.69772551  1.0
  Se  Se19  1  0.78197144  0.75000000  0.80227449  1.0
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