Ce(TmRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252320 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ce(TmRu)2

MP-ID

mp-3252320

Elements

Sites

Density

10.3679

g/cm³

Volume

108.93

Å³

Cell a

5.7324

Cell b

5.7324

Cell c

5.7324

α Angle

137.69

β Angle

117.96

γ Angle

77.98

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
19.93	4.4557	8.0	(1,1,-1)
23.71	3.7529	2.7	(0,1,0)
26.30	3.3893	12.6	(0,0,1)
26.30	3.3893	12.6	(1,-1,0)
30.25	2.9542	19.2	(1,-1,1)
33.21	2.6976	33.3	(1,1,0)
33.21	2.6976	100.0	(1,1,-2)
33.77	2.6539	72.7	(2,1,-1)
36.49	2.4622	31.6	(2,0,0)
37.26	2.4131	20.8	(1,2,-1)
37.26	2.4131	20.8	(2,1,-2)
38.79	2.3213	59.2	(1,0,1)
38.79	2.3213	59.2	(1,-2,1)
40.49	2.2279	16.9	(2,2,-2)
43.76	2.0689	45.1	(1,-1,-1)
48.52	1.8765	1.3	(0,2,0)
48.93	1.8617	4.3	(2,2,-1)
51.38	1.7783	6.9	(1,-1,2)
53.72	1.7063	4.2	(3,2,-2)
54.12	1.6946	3.9	(0,0,2)
54.12	1.6946	3.9	(2,-2,0)
55.65	1.6516	17.3	(2,0,1)
55.65	1.6516	5.8	(3,-1,0)
56.02	1.6415	21.8	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.49409

eV/atom

Energy/atom

-30.88045

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8805

eV/atom

Volume/atom

21.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.400

Element Family

Lanthanide

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

1.8305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.713%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4889

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.400

Related Tasks

Related computation task IDs (1)

aaahdbdg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252320

Reference Citation

The crystal structure and related material properties of Ce(TmRu)2 were obtained from the Materials Project database (MP-ID: mp-3252320, 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

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Raw CIF Data

# generated using pymatgen
data_Ce(TmRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73243794
_cell_length_b   5.73243816
_cell_length_c   5.73243824
_cell_angle_alpha   137.68842569
_cell_angle_beta   117.95902864
_cell_angle_gamma   77.97518737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(TmRu)2
_chemical_formula_sum   'Ce1 Tm2 Ru2'
_cell_volume   108.92998212
_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  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm1  1  0.69082699  0.19082699  0.49999900  1.0
  Tm  Tm2  1  0.30917301  0.80917201  0.49999900  1.0
  Ru  Ru3  1  0.73951311  0.50000100  0.23951311  1.0
  Ru  Ru4  1  0.26048689  0.49999900  0.76048589  1.0

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