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Ce2Sb2Se5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080287 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2Sb2Se5
MP-ID
mp-1080287
Elements
3
Sites
36
Density
5.7819
g/cm³
Volume
1,055.23
ų
Cell a
5.9901
Å
Cell b
11.8848
Å
Cell c
15.8560
Å
α Angle
110.80
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
14.91 5.9411 1.1 (0,2,-1)
15.96 5.5538 11.4 (1,0,1)
16.19 5.4751 1.5 (0,2,-2)
17.95 4.9408 2.0 (0,0,3)
18.95 4.6837 14.3 (0,2,1)
19.34 4.5887 10.1 (0,2,-3)
21.82 4.0731 4.2 (1,2,0)
21.99 4.0413 1.2 (1,2,-2)
22.49 3.9530 1.8 (1,1,-3)
23.17 3.8386 4.0 (0,2,2)
23.34 3.8115 4.3 (1,0,3)
24.02 3.7056 40.1 (0,0,4)
24.12 3.6897 26.3 (1,2,1)
24.44 3.6427 27.7 (1,2,-3)
27.10 3.2898 7.5 (1,3,-1)
27.21 3.2772 5.8 (1,3,-2)
27.60 3.2320 7.6 (1,2,2)
28.02 3.1847 7.9 (1,2,-4)
28.32 3.1514 17.9 (1,0,4)
28.33 3.1500 5.6 (1,3,0)
28.64 3.1170 5.1 (1,3,-3)
29.83 2.9951 81.4 (2,0,0)
30.08 2.9706 100.0 (0,4,-2)
30.15 2.9645 57.1 (0,0,5)
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Energy Properties

Formation Energy/atom
-1.25506
eV/atom
Energy/atom
-5.43411
eV/atom
Energy above Hull
0.1375
eV/atom
Uncorrected Energy
-5.1719
eV/atom
Volume/atom
29.31
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
6.5941
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.006250
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
0.7393
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.548%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5710
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.974
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.452
Family
Se-rich Multi-Component
Matrix Element
Se · 0.556

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1080287
Reference Citation

The crystal structure and related material properties of Ce2Sb2Se5 were obtained from the Materials Project database (MP-ID: mp-1080287, 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_Ce2Sb2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99012044
_cell_length_b   11.88480222
_cell_length_c   15.85603023
_cell_angle_alpha   110.80236542
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Sb2Se5
_chemical_formula_sum   'Ce8 Sb8 Se20'
_cell_volume   1055.22676895
_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  0.23552550  0.33648509  0.66299783  1.0
  Ce  Ce1  1  0.73552550  0.16351491  0.33700217  1.0
  Ce  Ce2  1  0.76447450  0.66351491  0.33700217  1.0
  Ce  Ce3  1  0.26447450  0.83648509  0.66299783  1.0
  Ce  Ce4  1  0.76673032  0.81192982  0.11094464  1.0
  Ce  Ce5  1  0.26673032  0.68807018  0.88905536  1.0
  Ce  Ce6  1  0.23326968  0.18807018  0.88905536  1.0
  Ce  Ce7  1  0.73326968  0.31192982  0.11094464  1.0
  Sb  Sb8  1  0.18488592  0.48000009  0.42816991  1.0
  Sb  Sb9  1  0.68488592  0.01999991  0.57183009  1.0
  Sb  Sb10  1  0.81511408  0.51999991  0.57183009  1.0
  Sb  Sb11  1  0.31511408  0.98000009  0.42816991  1.0
  Sb  Sb12  1  0.21074528  0.05642821  0.12106669  1.0
  Sb  Sb13  1  0.71074528  0.44357179  0.87893331  1.0
  Sb  Sb14  1  0.78925472  0.94357179  0.87893331  1.0
  Sb  Sb15  1  0.28925472  0.55642821  0.12106669  1.0
  Se  Se16  1  0.73581735  0.20557504  0.90474689  1.0
  Se  Se17  1  0.23581735  0.29442496  0.09525311  1.0
  Se  Se18  1  0.26418265  0.79442496  0.09525311  1.0
  Se  Se19  1  0.76418265  0.70557504  0.90474689  1.0
  Se  Se20  1  0.01054102  0.84081480  0.49713371  1.0
  Se  Se21  1  0.51054102  0.65918520  0.50286629  1.0
  Se  Se22  1  0.98945898  0.15918520  0.50286629  1.0
  Se  Se23  1  0.48945898  0.34081480  0.49713371  1.0
  Se  Se24  1  0.24658896  0.60273294  0.69751194  1.0
  Se  Se25  1  0.74658896  0.89726706  0.30248806  1.0
  Se  Se26  1  0.75341104  0.39726706  0.30248806  1.0
  Se  Se27  1  0.25341104  0.10273294  0.69751194  1.0
  Se  Se28  1  0.29264298  0.93625593  0.87795814  1.0
  Se  Se29  1  0.79264298  0.56374407  0.12204186  1.0
  Se  Se30  1  0.70735702  0.06374407  0.12204186  1.0
  Se  Se31  1  0.20735702  0.43625593  0.87795814  1.0
  Se  Se32  1  0.26602075  0.64548807  0.29661824  1.0
  Se  Se33  1  0.76602075  0.85451193  0.70338176  1.0
  Se  Se34  1  0.73397925  0.35451193  0.70338176  1.0
  Se  Se35  1  0.23397925  0.14548807  0.29661824  1.0
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