Sm2Re2Si2C

High-Entropy Materials HEA

MP-ID: mp-1025249 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sm2Re2Si2C

MP-ID

mp-1025249

Elements

Sites

Density

9.8197

g/cm³

Volume

125.36

Å³

Cell a

5.8926

Cell b

5.8926

Cell c

7.0929

α Angle

54.97

β Angle

54.97

γ Angle

40.01

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
15.78	5.6154	31.5	(0,0,1)
20.26	4.3837	7.0	(1,1,0)
24.30	3.6630	8.0	(1,0,0)
25.13	3.5440	9.3	(1,1,2)
25.42	3.5045	18.4	(1,0,1)
31.87	2.8077	1.6	(0,0,2)
32.41	2.7623	6.2	(1,0,-1)
32.71	2.7381	44.9	(1,1,-1)
33.02	2.7130	95.8	(2,1,1)
33.09	2.7070	13.4	(2,2,2)
33.60	2.6670	12.1	(2,2,1)
34.95	2.5671	100.0	(1,0,2)
38.03	2.3662	25.4	(2,1,0)
39.12	2.3030	6.2	(1,1,3)
39.89	2.2602	28.9	(2,2,3)
44.44	2.0384	2.1	(2,1,3)
44.97	2.0159	29.6	(1,-1,0)
45.44	1.9959	3.8	(1,0,-2)
46.80	1.9410	3.3	(3,2,2)
47.95	1.8973	3.8	(1,-1,1)
47.98	1.8961	5.0	(1,1,-2)
48.58	1.8739	5.1	(2,1,-1)
48.64	1.8718	3.2	(0,0,3)
48.65	1.8715	5.3	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.59129

eV/atom

Energy/atom

-8.36487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3649

eV/atom

Volume/atom

17.91

Å³

c/a Ratio

1.2037

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

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

2.1761

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4463

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadtwzv aaaefkov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025249

Reference Citation

The crystal structure and related material properties of Sm2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025249, 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_Sm2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89263881
_cell_length_b   5.89263881
_cell_length_c   7.09286198
_cell_angle_alpha   54.96635745
_cell_angle_beta   54.96635745
_cell_angle_gamma   40.00961961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Re2Si2C
_chemical_formula_sum   'Sm2 Re2 Si2 C1'
_cell_volume   125.35825598
_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
  Sm  Sm0  1  0.42790800  0.42790800  0.30282800  1.0
  Sm  Sm1  1  0.57209200  0.57209200  0.69717200  1.0
  Re  Re2  1  0.79466500  0.79466500  0.08890600  1.0
  Re  Re3  1  0.20533500  0.20533500  0.91109400  1.0
  Si  Si4  1  0.85464000  0.85464000  0.68981000  1.0
  Si  Si5  1  0.14536000  0.14536000  0.31019000  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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