SmY4Pb3Cl

High-Entropy Materials HEA

MP-ID: mp-3292537 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmY4Pb3Cl

MP-ID

mp-3292537

Elements

Sites

Density

7.8817

g/cm³

Volume

490.06

Å³

Cell a

9.2038

Cell b

9.2038

Cell c

6.6823

α Angle

90.00

β Angle

90.00

γ Angle

120.03

Space Group

Cmcm

Point Group

mmm

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
11.10	7.9682	6.4	(1,0,-1,0)
11.10	7.9682	6.4	(0,1,-1,0)
17.32	5.1201	1.8	(1,0,-1,1)
17.32	5.1201	1.8	(0,1,-1,1)
19.29	4.6019	13.1	(2,-1,-1,0)
19.30	4.5997	12.1	(1,1,-2,0)
22.30	3.9860	7.4	(2,-2,0,0)
23.47	3.7901	26.4	(2,-1,-1,1)
23.48	3.7889	21.0	(1,1,-2,1)
26.68	3.3411	62.6	(0,0,0,2)
28.98	3.0815	1.1	(1,-1,0,2)
29.65	3.0129	4.1	(3,-2,-1,0)
29.66	3.0123	4.7	(3,-1,-2,0)
29.66	3.0123	4.7	(1,-3,2,0)
29.67	3.0113	1.4	(2,1,-3,0)
29.67	3.0113	1.4	(1,2,-3,0)
32.60	2.7467	63.1	(3,-2,-1,1)
32.61	2.7462	24.3	(3,-1,-2,1)
32.61	2.7462	24.3	(1,-3,2,1)
32.62	2.7454	30.5	(2,1,-3,1)
32.62	2.7454	30.5	(1,2,-3,1)
33.13	2.7037	100.0	(2,-1,-1,2)
33.14	2.7033	60.1	(1,1,-2,2)
33.73	2.6573	42.1	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-1.05210

eV/atom

Energy/atom

-32.82934

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8293

eV/atom

Volume/atom

27.23

Å³

c/a Ratio

0.7260

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9864

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.7836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7020

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.060

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292537

Reference Citation

The crystal structure and related material properties of SmY4Pb3Cl were obtained from the Materials Project database (MP-ID: mp-3292537, 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_SmY4Pb3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20381501
_cell_length_b   9.20381376
_cell_length_c   6.68228892
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.03165929
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmY4Pb3Cl
_chemical_formula_sum   'Sm2 Y8 Pb6 Cl2'
_cell_volume   490.06416493
_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
  Sm  Sm0  1  0.73645833  0.73645833  0.25000000  1.0
  Sm  Sm1  1  0.26354167  0.26354167  0.75000000  1.0
  Y  Y2  1  0.33348211  0.66651789  0.00000000  1.0
  Y  Y3  1  0.66651789  0.33348211  0.00000000  1.0
  Y  Y4  1  0.66651789  0.33348211  0.50000000  1.0
  Y  Y5  1  0.33348211  0.66651789  0.50000000  1.0
  Y  Y6  1  0.26226592  0.99915269  0.25000000  1.0
  Y  Y7  1  0.73773408  0.00084731  0.75000000  1.0
  Y  Y8  1  0.99915269  0.26226592  0.25000000  1.0
  Y  Y9  1  0.00084731  0.73773408  0.75000000  1.0
  Pb  Pb10  1  0.61008555  0.00188518  0.25000000  1.0
  Pb  Pb11  1  0.38991445  0.99811482  0.75000000  1.0
  Pb  Pb12  1  0.00188518  0.61008555  0.25000000  1.0
  Pb  Pb13  1  0.99811482  0.38991445  0.75000000  1.0
  Pb  Pb14  1  0.38636405  0.38636405  0.25000000  1.0
  Pb  Pb15  1  0.61363595  0.61363595  0.75000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

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