CeZr(Re2Si)4

High-Entropy Materials HEA

MP-ID: mp-3294470 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CeZr(Re2Si)4

MP-ID

mp-3294470

Elements

Sites

Density

13.6649

g/cm³

Volume

222.79

Å³

Cell a

7.3727

Cell b

7.3727

Cell c

4.1004

α Angle

90.00

β Angle

90.00

γ Angle

91.69

Space Group

Cmmm

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
16.76	5.2898	44.3	(1,-1,0)
17.27	5.1356	59.0	(1,1,0)
24.15	3.6847	4.9	(2,0,0)
26.73	3.3354	11.0	(2,-1,0)
27.52	3.2408	44.4	(1,-1,1)
27.84	3.2043	61.8	(1,1,1)
32.67	2.7407	1.7	(2,0,1)
34.67	2.5875	84.3	(2,-1,1)
34.94	2.5678	1.2	(2,2,0)
35.19	2.5506	75.1	(2,1,1)
38.28	2.3514	59.4	(3,-1,0)
38.99	2.3100	51.2	(3,1,0)
40.59	2.2226	93.3	(2,-2,1)
41.49	2.1763	100.0	(2,2,1)
42.92	2.1073	8.7	(3,0,1)
43.68	2.0724	11.7	(3,-2,0)
44.17	2.0502	80.3	(0,0,2)
44.41	2.0398	53.8	(3,-1,1)
44.95	2.0166	11.3	(3,2,0)
45.04	2.0126	53.1	(3,1,1)
47.57	1.9117	6.5	(1,-1,2)
47.77	1.9041	9.2	(1,1,2)
49.27	1.8496	3.5	(3,-2,1)
49.47	1.8424	18.6	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.50019

eV/atom

Energy/atom

-36.78379

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.7838

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

0.5562

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.5200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.041%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2395

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.501

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294470

Reference Citation

The crystal structure and related material properties of CeZr(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3294470, 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_CeZr(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37266669
_cell_length_b   7.37266692
_cell_length_c   4.10041347
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.69472338
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeZr(Re2Si)4
_chemical_formula_sum   'Ce1 Zr1 Re8 Si4'
_cell_volume   222.78546802
_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  0.50000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.00000000  1.0
  Re  Re2  1  0.65218355  0.89951716  0.00000000  1.0
  Re  Re3  1  0.15988993  0.58417326  0.50000000  1.0
  Re  Re4  1  0.10048284  0.34781645  0.00000000  1.0
  Re  Re5  1  0.89951716  0.65218355  0.00000000  1.0
  Re  Re6  1  0.41582674  0.84011007  0.50000000  1.0
  Re  Re7  1  0.58417326  0.15988993  0.50000000  1.0
  Re  Re8  1  0.34781645  0.10048284  0.00000000  1.0
  Re  Re9  1  0.84011007  0.41582674  0.50000000  1.0
  Si  Si10  1  0.21590207  0.78409793  0.00000000  1.0
  Si  Si11  1  0.78409793  0.21590207  0.00000000  1.0
  Si  Si12  1  0.70079481  0.70079481  0.50000000  1.0
  Si  Si13  1  0.29920519  0.29920519  0.50000000  1.0

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