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Ce3Tm2Al2Os3

High-Entropy Materials HEA

MP-ID: mp-3292028 · Space group: R3 (#146)

Basic Information

Formula
Ce3Tm2Al2Os3
MP-ID
mp-3292028
Elements
4
Sites
20
Density
10.3831
g/cm³
Volume
442.32
ų
Cell a
8.4100
Å
Cell b
8.4100
Å
Cell c
8.4100
Å
α Angle
110.35
°
β Angle
110.35
°
γ Angle
110.35
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.82 6.9039 1.9 (1,-1,0)
13.27 6.6702 13.4 (1,0,0)
18.50 4.7970 17.6 (1,1,-1)
22.30 3.9860 20.8 (2,-1,-1)
22.57 3.9394 19.3 (2,0,-1)
22.57 3.9394 38.6 (2,-1,0)
23.35 3.8090 19.7 (1,1,0)
25.81 3.4519 49.4 (2,0,-2)
26.73 3.3351 36.0 (2,0,0)
29.13 3.0657 55.1 (2,1,-2)
29.75 3.0031 62.1 (2,1,-1)
31.94 2.8019 39.8 (3,-1,-1)
31.94 2.8019 19.9 (1,-3,1)
33.45 2.6789 13.9 (1,1,1)
34.37 2.6094 43.7 (3,-1,-2)
34.37 2.6094 87.5 (3,-2,-1)
34.55 2.5962 100.0 (3,0,-2)
35.08 2.5578 12.5 (3,0,-1)
35.08 2.5578 78.6 (3,-1,0)
35.96 2.4975 99.2 (2,1,0)
37.50 2.3985 11.6 (2,2,-2)
39.14 2.3013 1.3 (3,0,-3)
39.31 2.2922 15.5 (3,-2,-2)
39.79 2.2657 18.6 (3,1,-2)
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Energy Properties

Formation Energy/atom
-0.49128
eV/atom
Energy/atom
-34.00967
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.0097
eV/atom
Volume/atom
22.12
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
2.0796
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.004700
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.300
Element Family
Lanthanide
Solute Fraction
0.700
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3662
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3582
J/mol·K
Ω Parameter
1.0704
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.694%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4479
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.764
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9855
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3292028
Reference Citation

The crystal structure and related material properties of Ce3Tm2Al2Os3 were obtained from the Materials Project database (MP-ID: mp-3292028, 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_Ce3Tm2Al2Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40998030
_cell_length_b   8.40997910
_cell_length_c   8.40998021
_cell_angle_alpha   110.35282383
_cell_angle_beta   110.35283271
_cell_angle_gamma   110.35282062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Tm2Al2Os3
_chemical_formula_sum   'Ce6 Tm4 Al4 Os6'
_cell_volume   442.31574662
_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  0.71280404  0.51223996  0.99537739  1.0
  Ce  Ce1  1  0.99537739  0.71280404  0.51223996  1.0
  Ce  Ce2  1  0.51223996  0.99537739  0.71280404  1.0
  Ce  Ce3  1  0.24825717  0.19126786  0.93954351  1.0
  Ce  Ce4  1  0.93954351  0.24825717  0.19126786  1.0
  Ce  Ce5  1  0.19126786  0.93954351  0.24825717  1.0
  Tm  Tm6  1  0.77426335  0.77426335  0.77426335  1.0
  Tm  Tm7  1  0.31759381  0.57024810  0.75242232  1.0
  Tm  Tm8  1  0.75242232  0.31759381  0.57024810  1.0
  Tm  Tm9  1  0.57024810  0.75242232  0.31759381  1.0
  Al  Al10  1  0.40746750  0.40746750  0.40746750  1.0
  Al  Al11  1  0.09722102  0.49824492  0.00053582  1.0
  Al  Al12  1  0.00053582  0.09722102  0.49824492  1.0
  Al  Al13  1  0.49824492  0.00053582  0.09722102  1.0
  Os  Os14  1  0.88630095  0.11528545  0.74588692  1.0
  Os  Os15  1  0.74588692  0.88630095  0.11528545  1.0
  Os  Os16  1  0.11528545  0.74588692  0.88630095  1.0
  Os  Os17  1  0.24236940  0.61508410  0.37758842  1.0
  Os  Os18  1  0.37758842  0.24236940  0.61508410  1.0
  Os  Os19  1  0.61508410  0.37758842  0.24236940  1.0
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