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Ce4Al23Ni6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-582245 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Al23Ni6
MP-ID
mp-582245
Elements
3
Sites
33
Density
4.5972
g/cm³
Volume
553.80
ų
Cell a
8.2598
Å
Cell b
8.2598
Å
Cell c
18.3102
Å
α Angle
67.53
°
β Angle
67.53
°
γ Angle
28.85
°
Space Group
C2/m
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
5.25 16.8237 1.8 (0,0,1)
11.07 7.9910 1.9 (1,1,1)
12.04 7.3500 22.0 (1,1,0)
14.94 5.9310 17.1 (1,1,-1)
15.64 5.6652 37.3 (1,1,3)
15.80 5.6079 6.0 (0,0,3)
18.91 4.6927 23.9 (1,1,-2)
19.75 4.4944 24.2 (1,1,4)
21.12 4.2059 10.8 (0,0,4)
22.25 3.9955 27.4 (2,2,2)
22.44 3.9627 11.4 (1,0,0)
22.50 3.9521 66.8 (1,0,1)
22.64 3.9281 9.1 (2,2,1)
23.11 3.8479 5.2 (2,2,3)
23.45 3.7943 21.3 (1,1,-3)
23.78 3.7416 1.8 (1,0,2)
24.22 3.6750 28.9 (2,2,0)
24.36 3.6534 1.1 (1,1,5)
25.11 3.5465 16.2 (2,2,4)
25.85 3.4463 5.6 (1,0,-2)
26.12 3.4119 42.6 (1,0,3)
26.49 3.3647 25.3 (0,0,5)
27.44 3.2502 5.3 (2,1,1)
27.59 3.2328 12.0 (2,1,2)
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Energy Properties

Formation Energy/atom
-0.50199
eV/atom
Energy/atom
-4.88311
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.8831
eV/atom
Volume/atom
16.78
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
2.0648
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.003730
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.697
Element Family
PostTransition-Noble
Solute Fraction
0.303
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8174
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7955
J/mol·K
Ω Parameter
0.2792
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.502%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2132
smaller = more stable mixing
VEC
4.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.637
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7440
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.818
Family
Al-based Alloy
Matrix Element
Al · 0.697

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-582245
Reference Citation

The crystal structure and related material properties of Ce4Al23Ni6 were obtained from the Materials Project database (MP-ID: mp-582245, 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_Ce4Al23Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25974503
_cell_length_b   8.25974503
_cell_length_c   18.31018825
_cell_angle_alpha   67.52733959
_cell_angle_beta   67.52733959
_cell_angle_gamma   28.84865871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4Al23Ni6
_chemical_formula_sum   'Ce4 Al23 Ni6'
_cell_volume   553.79666600
_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  0.73487300  0.73487300  0.71774900  1.0
  Ce  Ce1  1  0.57023500  0.57023500  0.09269800  1.0
  Ce  Ce2  1  0.42976500  0.42976500  0.90730200  1.0
  Ce  Ce3  1  0.26512700  0.26512700  0.28225100  1.0
  Al  Al4  1  0.85728400  0.85728400  0.35757200  1.0
  Al  Al5  1  0.43152200  0.43152200  0.43937700  1.0
  Al  Al6  1  0.91785100  0.91785100  0.18679900  1.0
  Al  Al7  1  0.46813200  0.46813200  0.28082600  1.0
  Al  Al8  1  0.74414700  0.74414700  0.54608100  1.0
  Al  Al9  1  0.20289500  0.20289500  0.97844500  1.0
  Al  Al10  1  0.91099400  0.91099400  0.77825100  1.0
  Al  Al11  1  0.08214900  0.08214900  0.81320100  1.0
  Al  Al12  1  0.37685800  0.37685800  0.09594100  1.0
  Al  Al13  1  0.39166700  0.39166700  0.66075400  1.0
  Al  Al14  1  0.56847800  0.56847800  0.56062300  1.0
  Al  Al15  1  0.72322900  0.72322900  0.17741300  1.0
  Al  Al16  1  0.25585300  0.25585300  0.45391900  1.0
  Al  Al17  1  0.53186800  0.53186800  0.71917400  1.0
  Al  Al18  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al19  1  0.08900600  0.08900600  0.22174900  1.0
  Al  Al20  1  0.62314200  0.62314200  0.90405900  1.0
  Al  Al21  1  0.27677100  0.27677100  0.82258700  1.0
  Al  Al22  1  0.79710500  0.79710500  0.02155500  1.0
  Al  Al23  1  0.09015200  0.09015200  0.45230700  1.0
  Al  Al24  1  0.90984800  0.90984800  0.54769300  1.0
  Al  Al25  1  0.14271600  0.14271600  0.64242800  1.0
  Al  Al26  1  0.60833300  0.60833300  0.33924600  1.0
  Ni  Ni27  1  0.99237100  0.99237100  0.63332900  1.0
  Ni  Ni28  1  0.22600900  0.22600900  0.10249400  1.0
  Ni  Ni29  1  0.69045500  0.69045500  0.43233900  1.0
  Ni  Ni30  1  0.77399100  0.77399100  0.89750600  1.0
  Ni  Ni31  1  0.30954500  0.30954500  0.56766100  1.0
  Ni  Ni32  1  0.00762900  0.00762900  0.36667100  1.0
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