CaSm(Re2Si)4

High-Entropy Materials HEA

MP-ID: mp-3295128 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaSm(Re2Si)4

MP-ID

mp-3295128

Elements

Sites

Density

13.1829

g/cm³

Volume

225.78

Å³

Cell a

7.3715

Cell b

7.3715

Cell c

4.1557

α Angle

90.00

β Angle

90.00

γ Angle

91.06

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
12.01	7.3703	7.5	(1,0,0)
16.85	5.2603	49.5	(1,-1,0)
17.17	5.1642	52.6	(1,1,0)
21.38	4.1557	1.6	(0,0,1)
26.85	3.3207	12.2	(2,-1,0)
27.35	3.2609	33.8	(1,-1,1)
27.55	3.2376	73.6	(1,1,1)
32.47	2.7572	2.8	(2,0,1)
34.58	2.5942	64.9	(2,-1,1)
34.90	2.5708	60.3	(2,1,1)
38.41	2.3437	48.4	(3,-1,0)
38.85	2.3179	44.3	(3,1,0)
40.59	2.2224	100.0	(2,-2,1)
41.16	2.1932	77.6	(2,2,1)
42.76	2.1148	8.4	(3,0,1)
43.56	2.0779	71.0	(0,0,2)
43.91	2.0618	7.5	(3,-2,0)
44.38	2.0414	36.5	(3,-1,1)
44.71	2.0270	14.8	(3,2,0)
44.77	2.0243	58.6	(3,1,1)
47.02	1.9325	7.6	(1,-1,2)
47.15	1.9277	8.3	(1,1,2)
49.34	1.8470	3.6	(3,-2,1)
49.47	1.8426	19.5	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.42941

eV/atom

Energy/atom

-35.51164

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.5116

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

0.5638

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

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

3.3913

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.594%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2870

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295128

Reference Citation

The crystal structure and related material properties of CaSm(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295128, 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_CaSm(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37151985
_cell_length_b   7.37151985
_cell_length_c   4.15569167
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.05691682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm(Re2Si)4
_chemical_formula_sum   'Ca1 Sm1 Re8 Si4'
_cell_volume   225.77897753
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.00000000  1.0
  Sm  Sm1  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re2  1  0.59181425  0.15996471  0.50000000  1.0
  Re  Re3  1  0.40818575  0.84003529  0.50000000  1.0
  Re  Re4  1  0.09791211  0.34437849  0.00000000  1.0
  Re  Re5  1  0.90208789  0.65562151  0.00000000  1.0
  Re  Re6  1  0.15996471  0.59181425  0.50000000  1.0
  Re  Re7  1  0.84003529  0.40818575  0.50000000  1.0
  Re  Re8  1  0.34437849  0.09791211  0.00000000  1.0
  Re  Re9  1  0.65562151  0.90208789  0.00000000  1.0
  Si  Si10  1  0.70411611  0.70411611  0.50000000  1.0
  Si  Si11  1  0.29588389  0.29588389  0.50000000  1.0
  Si  Si12  1  0.21202042  0.78797958  0.00000000  1.0
  Si  Si13  1  0.78797958  0.21202042  0.00000000  1.0

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