Sm5Sb3Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294184 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Sm5Sb3Cl

MP-ID

mp-3294184

Elements

Sites

Density

7.8903

g/cm³

Volume

485.11

Å³

Cell a

9.2534

Cell b

9.2534

Cell c

6.5419

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.04	8.0137	4.9	(1,0,-1,0)
22.19	4.0069	1.9	(2,0,-2,0)
23.55	3.7775	1.5	(2,-1,-1,1)
27.26	3.2710	14.0	(0,0,0,2)
29.49	3.0289	16.4	(3,-1,-2,0)
29.50	3.0284	8.3	(1,0,-1,2)
32.58	2.7486	73.4	(3,-1,-2,1)
33.55	2.6712	75.9	(3,0,-3,0)
33.55	2.6709	100.0	(2,-1,-1,2)
35.43	2.5339	3.1	(2,0,-2,2)
40.59	2.2226	1.0	(4,-1,-3,0)
42.98	2.1045	16.3	(4,-1,-3,1)
43.75	2.0690	3.0	(3,0,-3,2)
45.26	2.0034	1.7	(4,0,-4,0)
48.18	1.8887	25.5	(4,-2,-2,2)
49.59	1.8384	3.0	(4,-1,-3,2)
51.64	1.7699	4.7	(3,-5,2,1)
51.64	1.7699	9.3	(5,-2,-3,1)
51.65	1.7697	19.9	(3,-1,-2,3)
52.32	1.7487	3.7	(5,-1,-4,0)
53.65	1.7084	10.2	(4,0,-4,2)
56.25	1.6355	10.7	(0,0,0,4)
57.50	1.6027	1.6	(5,-2,-3,2)
59.38	1.5566	6.2	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-1.41251

eV/atom

Energy/atom

-27.18318

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1832

eV/atom

Volume/atom

26.95

Å³

c/a Ratio

0.7070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7849

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6584

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.556

Related Tasks

Related computation task IDs (1)

aaahflbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294184

Reference Citation

The crystal structure and related material properties of Sm5Sb3Cl were obtained from the Materials Project database (MP-ID: mp-3294184, 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_Sm5Sb3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25343246
_cell_length_b   9.25343292
_cell_length_c   6.54190216
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm5Sb3Cl
_chemical_formula_sum   'Sm10 Sb6 Cl2'
_cell_volume   485.11018559
_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  0.26865854  1.00000000  0.25000000  1.0
  Sm  Sm1  1  0.73134146  0.00000000  0.75000000  1.0
  Sm  Sm2  1  1.00000000  0.26865854  0.25000000  1.0
  Sm  Sm3  1  0.00000000  0.73134146  0.75000000  1.0
  Sm  Sm4  1  0.73134146  0.73134146  0.25000000  1.0
  Sm  Sm5  1  0.26865854  0.26865854  0.75000000  1.0
  Sm  Sm6  1  0.33333300  0.66666700  0.00000000  1.0
  Sm  Sm7  1  0.66666700  0.33333300  0.00000000  1.0
  Sm  Sm8  1  0.66666700  0.33333300  0.50000000  1.0
  Sm  Sm9  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb10  1  0.61356332  0.00000000  0.25000000  1.0
  Sb  Sb11  1  0.38643668  1.00000000  0.75000000  1.0
  Sb  Sb12  1  0.00000000  0.61356332  0.25000000  1.0
  Sb  Sb13  1  1.00000000  0.38643668  0.75000000  1.0
  Sb  Sb14  1  0.38643668  0.38643668  0.25000000  1.0
  Sb  Sb15  1  0.61356332  0.61356332  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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