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Ce2C2Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078814 · Space group: C2/c (#15)

Basic Information

Formula
Ce2C2Cl
MP-ID
mp-1078814
Elements
3
Sites
10
Density
5.7529
g/cm³
Volume
196.11
ų
Cell a
7.6053
Å
Cell b
7.6053
Å
Cell c
6.6001
Å
α Angle
79.40
°
β Angle
79.40
°
γ Angle
31.56
°
Space Group
C2/c
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
12.32 7.1837 48.7 (1,1,0)
22.37 3.9748 4.8 (1,0,0)
22.37 3.9748 4.8 (0,1,0)
24.79 3.5918 53.6 (2,2,0)
26.93 3.3108 57.1 (1,0,-1)
26.93 3.3107 57.1 (0,1,-1)
27.54 3.2392 15.8 (0,0,2)
27.97 3.1903 69.2 (1,1,2)
28.51 3.1304 12.4 (2,1,0)
28.51 3.1303 12.4 (1,2,0)
30.11 2.9676 100.0 (2,1,1)
30.11 2.9676 100.0 (1,2,1)
32.42 2.7616 74.4 (1,1,-2)
33.31 2.6899 26.5 (2,1,-1)
33.31 2.6899 26.5 (1,2,-1)
33.52 2.6731 10.1 (2,2,2)
34.79 2.5787 2.8 (1,0,2)
34.79 2.5787 2.8 (0,1,2)
36.71 2.4484 4.6 (1,0,-2)
36.71 2.4483 4.6 (0,1,-2)
37.37 2.4063 4.1 (2,1,2)
37.37 2.4063 4.1 (1,2,2)
37.56 2.3946 39.7 (3,3,0)
38.49 2.3386 9.3 (3,2,1)
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Energy Properties

Formation Energy/atom
-1.01304
eV/atom
Energy/atom
-7.44992
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6557
eV/atom
Volume/atom
19.61
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
3.4672
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.017680
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3027
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.956%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8306
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-57.676
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Ce-rich Multi-Component
Matrix Element
Ce · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078814
Reference Citation

The crystal structure and related material properties of Ce2C2Cl were obtained from the Materials Project database (MP-ID: mp-1078814, 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_Ce2C2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60533366
_cell_length_b   7.60524723
_cell_length_c   6.60007364
_cell_angle_alpha   79.39668106
_cell_angle_beta   79.39673043
_cell_angle_gamma   31.55845227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2C2Cl
_chemical_formula_sum   'Ce4 C4 Cl2'
_cell_volume   196.10986024
_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
  Ce  Ce0  1  0.84194064  0.45817185  0.34897058  1.0
  Ce  Ce1  1  0.54181554  0.15806688  0.15107778  1.0
  Ce  Ce2  1  0.15805936  0.54182815  0.65102942  1.0
  Ce  Ce3  1  0.45818446  0.84193312  0.84892222  1.0
  C  C4  1  0.35403742  0.08901010  0.47207303  1.0
  C  C5  1  0.91099913  0.64594612  0.02791436  1.0
  C  C6  1  0.64596258  0.91098990  0.52792697  1.0
  C  C7  1  0.08900087  0.35405388  0.97208564  1.0
  Cl  Cl8  1  0.20480936  0.79519453  0.25001507  1.0
  Cl  Cl9  1  0.79519064  0.20480547  0.74998493  1.0
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