Sm2Fe2Si2C

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025262 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sm2Fe2Si2C

MP-ID

mp-1025262

Elements

Sites

Density

7.0747

g/cm³

Volume

112.80

Å³

Cell a

5.6967

Cell b

5.6967

Cell c

6.8746

α Angle

53.74

β Angle

53.74

γ Angle

40.66

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
16.62	5.3344	1.3	(0,0,1)
16.89	5.2494	5.1	(1,1,1)
21.44	4.1450	13.0	(1,1,0)
24.93	3.5723	32.4	(1,0,0)
24.93	3.5723	32.4	(0,1,0)
25.92	3.4369	33.9	(1,1,2)
25.97	3.4304	1.3	(1,0,1)
33.60	2.6672	22.3	(0,0,2)
33.78	2.6534	16.9	(1,0,-1)
33.78	2.6534	16.9	(0,1,-1)
34.06	2.6322	34.5	(2,1,1)
34.06	2.6322	34.5	(1,2,1)
34.16	2.6247	25.1	(2,2,2)
34.79	2.5785	33.1	(1,1,-1)
35.20	2.5495	30.2	(2,2,1)
36.14	2.4855	100.0	(1,0,2)
36.40	2.4680	15.3	(2,1,2)
36.40	2.4680	15.3	(1,2,2)
39.78	2.2659	18.9	(2,1,0)
39.78	2.2659	18.9	(1,2,0)
40.68	2.2178	6.6	(1,1,3)
41.04	2.1992	22.9	(2,2,3)
45.85	1.9793	36.2	(1,-1,0)
48.41	1.8802	1.5	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.63885

eV/atom

Energy/atom

-7.27582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0985

eV/atom

Volume/atom

16.11

Å³

c/a Ratio

1.2068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

110.881

GPa

G_VRH

72.640

GPa

Young's Modulus E

178.862

GPa

Poisson Ratio ν

0.231

Pugh Ratio K/G

1.526

Vickers Hardness Est.

11.959

GPa

Ductility

Ductile

Anisotropy

0.920

Lame λ

62.454

GPa

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

1.0219

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4423

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9200

Homogeneous Poisson ν

0.2310

Debye Temperature

580.4

Sound Velocity

3,549.7

m/s

Homogeneity

0.2310

Related Tasks

Related computation task IDs (5)

aaadoqon aaadvqim aaaeqkkv aaafbnzu aaahhizl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025262

Reference Citation

The crystal structure and related material properties of Sm2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025262, 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_Sm2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69674290
_cell_length_b   5.69674186
_cell_length_c   6.87461069
_cell_angle_alpha   53.73702287
_cell_angle_beta   53.73702785
_cell_angle_gamma   40.66244365
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Fe2Si2C
_chemical_formula_sum   'Sm2 Fe2 Si2 C1'
_cell_volume   112.80248478
_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  0.44224378  0.44224378  0.29642579  1.0
  Sm  Sm1  1  0.55775622  0.55775622  0.70357421  1.0
  Fe  Fe2  1  0.80288108  0.80288108  0.08958641  1.0
  Fe  Fe3  1  0.19711892  0.19711892  0.91041359  1.0
  Si  Si4  1  0.82641623  0.82641623  0.73502316  1.0
  Si  Si5  1  0.17358377  0.17358377  0.26497684  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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