BaLi2SmSi4

High-Entropy Materials HEA

MP-ID: mp-3292975 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

BaLi2SmSi4

MP-ID

mp-3292975

Elements

Sites

Density

3.9433

g/cm³

Volume

348.60

Å³

Cell a

3.8898

Cell b

8.1266

Cell c

11.0279

α Angle

89.82

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
8.02	11.0278	4.6	(0,0,1)
10.89	8.1266	5.9	(0,1,0)
13.51	6.5519	60.9	(0,1,1)
13.56	6.5324	44.3	(0,1,-1)
19.43	4.5694	19.8	(0,1,2)
19.48	4.5562	16.8	(0,1,-2)
21.87	4.0633	10.3	(0,2,0)
23.31	3.8166	32.6	(0,2,1)
23.35	3.8089	23.1	(0,2,-1)
24.26	3.6683	50.9	(1,0,1)
26.58	3.3532	21.4	(0,1,3)
26.65	3.3453	18.2	(0,1,-3)
26.65	3.3448	12.0	(1,1,1)
26.67	3.3422	21.1	(1,1,-1)
30.17	2.9619	28.4	(1,1,2)
30.21	2.9583	30.6	(1,1,-2)
31.85	2.8098	100.0	(1,2,0)
32.48	2.7570	40.8	(0,0,4)
32.80	2.7302	9.3	(0,2,3)
32.91	2.7217	22.6	(0,2,-3)
33.54	2.6717	39.4	(1,0,3)
34.06	2.6326	6.7	(0,3,1)
34.11	2.6288	10.3	(0,3,-1)
34.32	2.6133	1.9	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.52952

eV/atom

Energy/atom

-12.54214

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5421

eV/atom

Volume/atom

21.79

Å³

c/a Ratio

2.8351

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.4007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4533

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292975

Reference Citation

The crystal structure and related material properties of BaLi2SmSi4 were obtained from the Materials Project database (MP-ID: mp-3292975, 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_BaLi2SmSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88981877
_cell_length_b   8.12662536
_cell_length_c   11.02785331
_cell_angle_alpha   89.82139500
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2SmSi4
_chemical_formula_sum   'Ba2 Li4 Sm2 Si8'
_cell_volume   348.60087803
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.25000000  0.63826136  0.63282596  1.0
  Ba  Ba1  1  0.75000000  0.36173864  0.36717404  1.0
  Li  Li2  1  0.25000000  0.00567482  0.38436721  1.0
  Li  Li3  1  0.75000000  0.99432518  0.61563279  1.0
  Li  Li4  1  0.25000000  0.49458302  0.10558643  1.0
  Li  Li5  1  0.75000000  0.50541698  0.89441357  1.0
  Sm  Sm6  1  0.25000000  0.12159540  0.87035628  1.0
  Sm  Sm7  1  0.75000000  0.87840460  0.12964372  1.0
  Si  Si8  1  0.75000000  0.26003287  0.05957650  1.0
  Si  Si9  1  0.25000000  0.73996713  0.94042350  1.0
  Si  Si10  1  0.75000000  0.79104884  0.40940068  1.0
  Si  Si11  1  0.25000000  0.20895116  0.59059932  1.0
  Si  Si12  1  0.75000000  0.83871430  0.83775689  1.0
  Si  Si13  1  0.25000000  0.16128570  0.16224311  1.0
  Si  Si14  1  0.75000000  0.31006022  0.69176055  1.0
  Si  Si15  1  0.25000000  0.68993978  0.30823945  1.0

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