CeSmZn4Ru

High-Entropy Materials HEA

MP-ID: mp-3296583 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeSmZn4Ru

MP-ID

mp-3296583

Elements

Sites

Density

8.3488

g/cm³

Volume

259.83

Å³

Cell a

7.1448

Cell b

7.1448

Cell c

5.0899

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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	5.0521	5.2	(1,1,0)
21.43	4.1455	3.5	(1,0,1)
24.83	3.5857	1.0	(1,1,1)
24.92	3.5724	35.0	(2,0,0)
30.57	2.9241	12.1	(2,0,1)
33.10	2.7062	87.4	(2,1,1)
35.27	2.5450	4.3	(0,0,2)
35.54	2.5261	100.0	(2,2,0)
37.52	2.3974	6.0	(1,0,2)
39.65	2.2729	96.3	(1,1,2)
39.90	2.2594	20.9	(3,1,0)
41.88	2.1571	76.4	(3,0,1)
43.67	2.0728	29.8	(2,0,2)
51.14	1.7862	17.8	(4,0,0)
52.63	1.7389	1.5	(3,0,2)
54.05	1.6966	1.4	(0,0,3)
54.29	1.6896	36.4	(3,1,2)
54.49	1.6841	2.6	(3,3,0)
56.06	1.6404	9.3	(4,1,1)
57.70	1.5976	28.9	(4,2,0)
59.08	1.5635	5.5	(3,2,2)
60.40	1.5326	3.8	(2,0,3)
61.92	1.4985	10.4	(2,1,3)
63.65	1.4620	1.7	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.44331

eV/atom

Energy/atom

-17.82052

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8205

eV/atom

Volume/atom

18.56

Å³

c/a Ratio

0.7124

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.9212

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3346

smaller = more stable mixing

VEC

9.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.589

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296583

Reference Citation

The crystal structure and related material properties of CeSmZn4Ru were obtained from the Materials Project database (MP-ID: mp-3296583, 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_CeSmZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14480720
_cell_length_b   7.14480720
_cell_length_c   5.08990967
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSmZn4Ru
_chemical_formula_sum   'Ce2 Sm2 Zn8 Ru2'
_cell_volume   259.83108262
_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  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.50000000  0.50000000  0.00000000  1.0
  Sm  Sm2  1  0.00000000  0.50000000  0.77414426  1.0
  Sm  Sm3  1  0.50000000  0.00000000  0.22585574  1.0
  Zn  Zn4  1  0.18494294  0.68494294  0.28904504  1.0
  Zn  Zn5  1  0.81505706  0.68494294  0.28904504  1.0
  Zn  Zn6  1  0.81505706  0.31505706  0.28904504  1.0
  Zn  Zn7  1  0.31505706  0.18494294  0.71095496  1.0
  Zn  Zn8  1  0.18494294  0.31505706  0.28904504  1.0
  Zn  Zn9  1  0.68494294  0.18494294  0.71095496  1.0
  Zn  Zn10  1  0.68494294  0.81505706  0.71095496  1.0
  Zn  Zn11  1  0.31505706  0.81505706  0.71095496  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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