Ce3Tm7(Al2Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3294117 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ce3Tm7(Al2Ru3)2

MP-ID

mp-3294117

Elements

Sites

Density

8.8362

g/cm³

Volume

435.46

Å³

Cell a

8.3542

Cell b

8.3542

Cell c

8.3542

α Angle

110.25

β Angle

110.25

γ Angle

110.25

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.92	6.8537	4.6	(1,0,-1)
13.31	6.6503	13.0	(1,0,0)
18.59	4.7728	18.3	(1,1,-1)
22.47	3.9570	6.1	(2,-1,-1)
22.70	3.9167	3.7	(2,0,-1)
26.00	3.4269	28.0	(2,0,-2)
26.81	3.3252	5.0	(0,0,2)
26.81	3.3252	10.0	(2,0,0)
29.32	3.0462	65.8	(2,1,-2)
29.87	2.9917	26.0	(1,-1,-2)
29.87	2.9917	75.3	(2,1,-1)
32.16	2.7837	24.1	(1,1,-3)
32.16	2.7837	48.1	(3,-1,-1)
33.49	2.6761	13.0	(1,1,1)
34.63	2.5905	100.0	(3,-1,-2)
34.79	2.5791	81.4	(3,0,-2)
35.26	2.5457	41.4	(1,0,-3)
35.26	2.5457	20.7	(3,0,-1)
36.03	2.4928	33.9	(1,0,2)
36.03	2.4928	41.9	(2,1,0)
37.69	2.3864	2.9	(2,2,-2)
39.58	2.2767	15.6	(3,-2,-2)
40.01	2.2537	5.5	(2,-1,-3)
40.01	2.2537	15.0	(3,1,-2)

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Energy Properties

Formation Energy/atom

-0.59811

eV/atom

Energy/atom

-26.49035

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.4904

eV/atom

Volume/atom

21.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.350

Element Family

Lanthanide

Solute Fraction

0.650

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3351

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0999

J/mol·K

Ω Parameter

1.6242

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4305

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.064

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9631

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294117

Reference Citation

The crystal structure and related material properties of Ce3Tm7(Al2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3294117, 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…

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Raw CIF Data

# generated using pymatgen
data_Ce3Tm7(Al2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35423380
_cell_length_b   8.35423397
_cell_length_c   8.35423454
_cell_angle_alpha   110.24783491
_cell_angle_beta   110.24783830
_cell_angle_gamma   110.24783359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Tm7(Al2Ru3)2
_chemical_formula_sum   'Ce3 Tm7 Al4 Ru6'
_cell_volume   435.46330200
_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  0.25528468  0.20424721  0.94523294  1.0
  Ce  Ce1  1  0.94523294  0.25528468  0.20424721  1.0
  Ce  Ce2  1  0.20424721  0.94523294  0.25528468  1.0
  Tm  Tm3  1  0.78159093  0.78159093  0.78159093  1.0
  Tm  Tm4  1  0.31359413  0.56959736  0.75246557  1.0
  Tm  Tm5  1  0.75246557  0.31359413  0.56959736  1.0
  Tm  Tm6  1  0.56959736  0.75246557  0.31359413  1.0
  Tm  Tm7  1  0.71854976  0.50842527  0.99387085  1.0
  Tm  Tm8  1  0.99387085  0.71854976  0.50842527  1.0
  Tm  Tm9  1  0.50842527  0.99387085  0.71854976  1.0
  Al  Al10  1  0.41789069  0.41789069  0.41789069  1.0
  Al  Al11  1  0.08760494  0.49539384  0.00260879  1.0
  Al  Al12  1  0.00260879  0.08760494  0.49539384  1.0
  Al  Al13  1  0.49539384  0.00260879  0.08760494  1.0
  Ru  Ru14  1  0.90279134  0.11622390  0.75060851  1.0
  Ru  Ru15  1  0.75060851  0.90279134  0.11622390  1.0
  Ru  Ru16  1  0.11622390  0.75060851  0.90279134  1.0
  Ru  Ru17  1  0.22334151  0.59326131  0.36741744  1.0
  Ru  Ru18  1  0.36741744  0.22334151  0.59326131  1.0
  Ru  Ru19  1  0.59326131  0.36741744  0.22334151  1.0

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