Ce(SmRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252979 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ce(SmRu)2

MP-ID

mp-3252979

Elements

Sites

Density

9.0974

g/cm³

Volume

117.36

Å³

Cell a

5.9704

Cell b

5.9704

Cell c

5.9704

α Angle

139.34

β Angle

119.94

γ Angle

75.06

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
17.55	5.0534	1.5	(0,1,-1)
18.74	4.7347	13.3	(1,1,-1)
23.41	3.7997	1.6	(1,0,-1)
26.15	3.4076	8.6	(0,0,1)
26.15	3.4076	8.6	(1,-1,0)
29.91	2.9877	12.4	(1,-1,1)
32.07	2.7910	33.4	(1,2,-2)
32.07	2.7910	33.4	(2,1,-1)
32.37	2.7658	93.4	(1,1,-2)
35.53	2.5267	23.4	(0,2,-2)
35.75	2.5120	33.6	(2,1,-2)
38.01	2.3673	15.4	(2,2,-2)
38.32	2.3486	100.0	(2,-1,0)
43.64	2.0742	34.3	(1,-1,-1)
46.72	1.9442	4.4	(2,2,-3)
47.28	1.9227	1.3	(1,2,-3)
47.88	1.8999	2.1	(2,0,-2)
50.56	1.8054	2.1	(2,3,-3)
50.85	1.7955	2.5	(1,-1,2)
53.16	1.7228	4.3	(3,2,-3)
53.80	1.7038	4.9	(0,0,2)
54.47	1.6845	7.1	(0,3,-3)
54.47	1.6845	7.1	(3,0,0)
54.67	1.6789	5.6	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.40496

eV/atom

Energy/atom

-28.63607

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6361

eV/atom

Volume/atom

23.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Sm · 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

1.6559

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5131

smaller = more stable mixing

VEC

6.200

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

Sm-rich Multi-Component

Matrix Element

Sm · 0.400

Related Tasks

Related computation task IDs (1)

aaahdccp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252979

Reference Citation

The crystal structure and related material properties of Ce(SmRu)2 were obtained from the Materials Project database (MP-ID: mp-3252979, 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(SmRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97037928
_cell_length_b   5.97037953
_cell_length_c   5.97037969
_cell_angle_alpha   139.34230095
_cell_angle_beta   119.94470025
_cell_angle_gamma   75.06165466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(SmRu)2
_chemical_formula_sum   'Ce1 Sm2 Ru2'
_cell_volume   117.36145892
_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
  Sm  Sm1  1  0.68876193  0.18876193  0.50000000  1.0
  Sm  Sm2  1  0.31123807  0.81123707  0.50000000  1.0
  Ru  Ru3  1  0.75184334  0.50000000  0.25184334  1.0
  Ru  Ru4  1  0.24815666  0.50000000  0.74815566  1.0

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