Sm4ZnCuSi6

High-Entropy Materials HEA

MP-ID: mp-3251575 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Sm4ZnCuSi6

MP-ID

mp-3251575

Elements

Sites

Density

6.3160

g/cm³

Volume

236.33

Å³

Cell a

8.1423

Cell b

8.0498

Cell c

5.8259

α Angle

69.76

β Angle

68.07

γ Angle

42.17

Space Group

Fmm2

Point Group

mm2

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
12.70	6.9698	1.4	(1,1,0)
16.51	5.3709	2.1	(1,0,0)
21.11	4.2094	20.6	(1,0,1)
22.07	4.0277	1.7	(0,1,1)
24.51	3.6313	6.6	(1,1,-1)
25.54	3.4873	67.2	(1,0,-1)
25.56	3.4849	33.3	(2,2,0)
30.72	2.9101	1.6	(1,1,2)
33.37	2.6854	99.8	(0,0,2)
33.37	2.6854	99.8	(2,0,0)
33.38	2.6844	100.0	(1,2,-1)
34.45	2.6034	1.8	(2,0,1)
40.24	2.2410	1.9	(2,0,-1)
42.97	2.1047	35.6	(2,0,2)
45.02	2.0138	31.2	(0,2,2)
45.05	2.0125	62.4	(3,2,-1)
50.22	1.8166	4.8	(1,2,3)
50.25	1.8156	4.8	(2,2,-2)
50.25	1.8156	4.8	(4,4,2)
50.66	1.8020	16.0	(1,0,3)
50.66	1.8020	5.3	(3,0,1)
50.67	1.8016	10.6	(0,2,-2)
52.48	1.7436	9.7	(2,0,-2)
52.52	1.7424	4.9	(4,4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.78508

eV/atom

Energy/atom

-16.72939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7294

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

0.7155

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

2.4156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3362

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251575

Reference Citation

The crystal structure and related material properties of Sm4ZnCuSi6 were obtained from the Materials Project database (MP-ID: mp-3251575, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm4ZnCuSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14228835
_cell_length_b   8.04982231
_cell_length_c   5.82591074
_cell_angle_alpha   69.76307478
_cell_angle_beta   68.06603645
_cell_angle_gamma   42.17089725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm4ZnCuSi6
_chemical_formula_sum   'Sm4 Zn1 Cu1 Si6'
_cell_volume   236.33217543
_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  0.75032178  0.75032178  0.74967822  1.0
  Sm  Sm1  1  0.75507198  0.24426833  0.75573167  1.0
  Sm  Sm2  1  0.25032178  0.25032178  0.24967822  1.0
  Sm  Sm3  1  0.24426833  0.75507198  0.24492802  1.0
  Zn  Zn4  1  0.66622358  0.66622358  0.33377642  1.0
  Cu  Cu5  1  0.33361616  0.33361616  0.66638384  1.0
  Si  Si6  1  0.83323060  0.33196738  0.16676940  1.0
  Si  Si7  1  0.65689131  0.17261731  0.34310869  1.0
  Si  Si8  1  0.17261731  0.65689131  0.82738269  1.0
  Si  Si9  1  0.33196738  0.83323060  0.66803262  1.0
  Si  Si10  1  0.17076470  0.17076470  0.82923530  1.0
  Si  Si11  1  0.83470509  0.83470509  0.16529491  1.0

Get direct link