Ce3InC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1069526 · Space group: Pm-3m (#221)
Basic Information
Formula
Ce3InC
MP-ID
mp-1069526
Elements
3
Sites
5
Density
4.5629
g/cm³
Volume
199.13
ų
Cell a
5.8395
Å
Cell b
5.8395
Å
Cell c
5.8395
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.17 | 5.8395 | 100.0 | (1,0,0) |
| 26.44 | 3.3715 | 59.3 | (1,1,1) |
| 30.62 | 2.9198 | 93.2 | (2,0,0) |
| 34.34 | 2.6115 | 55.5 | (2,1,0) |
| 43.85 | 2.0646 | 68.7 | (2,2,0) |
| 46.66 | 1.9465 | 29.4 | (2,2,1) |
| 51.93 | 1.7607 | 27.4 | (3,1,1) |
| 54.43 | 1.6857 | 24.0 | (2,2,2) |
| 56.85 | 1.6196 | 13.0 | (3,2,0) |
| 63.75 | 1.4599 | 11.1 | (4,0,0) |
| 65.96 | 1.4163 | 16.6 | (3,2,2) |
| 70.26 | 1.3397 | 11.0 | (3,3,1) |
| 72.37 | 1.3058 | 30.4 | (4,2,0) |
| 74.45 | 1.2743 | 11.6 | (4,2,1) |
| 80.59 | 1.1920 | 22.8 | (4,2,2) |
| 82.61 | 1.1679 | 5.6 | (5,0,0) |
| 86.63 | 1.1238 | 8.6 | (5,1,1) |
Energy Properties
Formation Energy/atom
1.61508
eV/atom
Energy/atom
-23.39446
eV/atom
Energy above Hull
2.1049
eV/atom
Uncorrected Energy
-4.1741
eV/atom
Volume/atom
39.83
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9768
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.014950
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.200
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
0.2023
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.272%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5669
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-58.242
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.374
Family
Interstitial Alloy
Matrix Element
Ce · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1069526
Reference Citation
The crystal structure and related material properties of Ce3InC were obtained from the Materials Project database (MP-ID: mp-1069526, 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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ce3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83952300
_cell_length_b 5.83952300
_cell_length_c 5.83952300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3InC
_chemical_formula_sum 'Ce3 In1 C1'
_cell_volume 199.12790287
_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 0.50000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
