LiSm4ZnSi6

High-Entropy Materials HEA

MP-ID: mp-3247823 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

LiSm4ZnSi6

MP-ID

mp-3247823

Elements

Sites

Density

5.8385

g/cm³

Volume

239.56

Å³

Cell a

8.1884

Cell b

8.1425

Cell c

5.8307

α Angle

69.50

β Angle

68.66

γ Angle

41.84

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
12.56	7.0482	1.7	(1,1,0)
16.46	5.3869	3.4	(1,0,0)
21.32	4.1682	16.6	(1,0,1)
25.23	3.5293	43.6	(1,2,1)
25.27	3.5241	21.6	(2,2,0)
33.26	2.6934	100.0	(2,0,0)
33.29	2.6911	50.1	(3,2,1)
43.42	2.0841	16.1	(2,0,2)
44.44	2.0386	15.2	(0,2,2)
44.51	2.0356	15.1	(3,4,1)
44.51	2.0356	15.1	(3,2,-1)
49.79	1.8313	3.9	(1,-2,-1)
49.85	1.8291	7.7	(4,4,2)
50.88	1.7946	3.3	(3,0,1)
50.88	1.7946	9.9	(1,-2,1)
50.90	1.7939	6.5	(4,2,2)
51.81	1.7646	6.3	(2,4,2)
51.89	1.7620	3.2	(4,4,0)
56.64	1.6250	21.7	(1,4,1)
56.72	1.6230	10.7	(5,4,1)
63.88	1.4573	5.1	(2,-2,0)
63.88	1.4573	5.1	(2,2,4)
63.93	1.4562	15.1	(5,4,3)
63.93	1.4562	5.0	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.73375

eV/atom

Energy/atom

-15.97305

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9731

eV/atom

Volume/atom

19.96

Å³

c/a Ratio

0.7121

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

2.0474

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3704

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.349

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcumh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247823

Reference Citation

The crystal structure and related material properties of LiSm4ZnSi6 were obtained from the Materials Project database (MP-ID: mp-3247823, 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_LiSm4ZnSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18841327
_cell_length_b   8.14252094
_cell_length_c   5.83073093
_cell_angle_alpha   69.50355554
_cell_angle_beta   68.66106361
_cell_angle_gamma   41.83537179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSm4ZnSi6
_chemical_formula_sum   'Li1 Sm4 Zn1 Si6'
_cell_volume   239.56131331
_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
  Li  Li0  1  0.33394397  0.33394397  0.66605603  1.0
  Sm  Sm1  1  0.24441508  0.75654766  0.24345234  1.0
  Sm  Sm2  1  0.75654766  0.24441508  0.75558492  1.0
  Sm  Sm3  1  0.24989767  0.24989767  0.25010233  1.0
  Sm  Sm4  1  0.74989767  0.74989767  0.75010233  1.0
  Zn  Zn5  1  0.66614110  0.66614110  0.33385890  1.0
  Si  Si6  1  0.16741792  0.16741792  0.83258208  1.0
  Si  Si7  1  0.83468414  0.83468414  0.16531586  1.0
  Si  Si8  1  0.83201264  0.33270000  0.16798736  1.0
  Si  Si9  1  0.66212390  0.17021724  0.33787610  1.0
  Si  Si10  1  0.33270000  0.83201264  0.66730000  1.0
  Si  Si11  1  0.17021724  0.66212390  0.82978276  1.0

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