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Ac2CeRu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253639 · Space group: Immm (#71)

Basic Information

Formula
Ac2CeRu2
MP-ID
mp-3253639
Elements
3
Sites
5
Density
9.7646
g/cm³
Volume
135.41
ų
Cell a
6.3836
Å
Cell b
6.3836
Å
Cell c
6.3836
Å
α Angle
141.64
°
β Angle
121.21
°
γ Angle
72.41
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.21 5.1511 1.5 (1,1,-1)
22.89 3.8851 6.0 (1,0,-1)
25.55 3.4859 45.6 (1,-1,0)
28.49 3.1334 23.7 (1,-1,1)
29.66 3.0115 100.0 (2,1,-1)
30.98 2.8870 71.6 (2,0,-1)
30.98 2.8870 23.9 (1,1,0)
33.47 2.6770 29.7 (2,0,0)
33.73 2.6572 25.0 (2,1,-2)
33.73 2.6572 25.0 (1,2,-1)
34.83 2.5755 10.5 (2,2,-2)
36.85 2.4390 45.1 (2,-1,0)
36.85 2.4390 45.1 (0,1,-2)
43.13 2.0974 34.1 (1,-1,-1)
43.70 2.0715 1.0 (3,1,-2)
43.70 2.0715 3.0 (2,2,-3)
44.24 2.0472 1.1 (2,-1,1)
46.39 1.9573 5.1 (3,2,-2)
48.70 1.8699 2.2 (2,-2,1)
48.70 1.8699 2.2 (1,-1,2)
49.27 1.8494 4.2 (3,2,-3)
49.27 1.8494 4.2 (2,3,-2)
51.19 1.7847 16.1 (3,0,0)
52.03 1.7577 8.4 (3,-1,0)
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Energy Properties

Formation Energy/atom
-0.29508
eV/atom
Energy/atom
-44.08801
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.0880
eV/atom
Volume/atom
27.08
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.400
Element Family
Actinide
Solute Fraction
0.600
Interstitial Fraction
0.000

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
1.6478
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.895%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5357
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.504
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Ac-rich Multi-Component
Matrix Element
Ac · 0.400

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253639
Reference Citation

The crystal structure and related material properties of Ac2CeRu2 were obtained from the Materials Project database (MP-ID: mp-3253639, 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_Ac2CeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38359592
_cell_length_b   6.38359522
_cell_length_c   6.38359526
_cell_angle_alpha   141.63700449
_cell_angle_beta   121.20788828
_cell_angle_gamma   72.40786223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2CeRu2
_chemical_formula_sum   'Ac2 Ce1 Ru2'
_cell_volume   135.40871412
_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
  Ac  Ac0  1  0.68556855  0.18556855  0.50000000  1.0
  Ac  Ac1  1  0.31443145  0.81443045  0.50000000  1.0
  Ce  Ce2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.76764938  0.50000000  0.26764938  1.0
  Ru  Ru4  1  0.23235062  0.50000000  0.73234962  1.0
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