Sm4HoPb3Br

High-Entropy Materials HEA

MP-ID: mp-3296716 · Space group: P-6c2 (#188)

Materials Project API

Basic Information

Formula

Sm4HoPb3Br

MP-ID

mp-3296716

Elements

Sites

Density

9.4310

g/cm³

Volume

516.90

Å³

Cell a

9.3651

Cell b

9.3651

Cell c

6.8054

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6c2

Point Group

-6m2

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
10.91	8.1104	4.1	(1,0,-1,0)
23.06	3.8576	5.1	(2,-1,-1,1)
26.19	3.4027	17.6	(0,0,0,2)
28.45	3.1378	1.2	(1,0,-1,2)
29.13	3.0655	7.5	(3,-1,-2,0)
32.02	2.7950	71.7	(3,-1,-2,1)
32.53	2.7527	100.0	(2,-1,-1,2)
33.14	2.7035	73.2	(3,0,-3,0)
34.41	2.6066	5.2	(2,0,-2,2)
40.09	2.2494	1.3	(4,-1,-3,0)
40.76	2.2139	1.8	(4,-2,-2,1)
42.32	2.1358	8.7	(3,-4,1,1)
42.32	2.1358	17.3	(4,-1,-3,1)
42.72	2.1167	4.9	(3,0,-3,2)
47.12	1.9288	14.9	(4,-2,-2,2)
47.12	1.9288	7.4	(2,2,-4,2)
50.02	1.8235	20.9	(3,-1,-2,3)
50.88	1.7948	6.4	(5,-2,-3,1)
50.88	1.7948	3.2	(3,2,-5,1)
51.65	1.7698	2.7	(5,-1,-4,0)
52.54	1.7418	1.1	(4,-4,0,2)
52.54	1.7418	2.3	(4,0,-4,2)
53.89	1.7014	11.8	(0,0,0,4)
56.36	1.6325	3.2	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-0.99092

eV/atom

Energy/atom

-38.09395

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0940

eV/atom

Volume/atom

28.72

Å³

c/a Ratio

0.7267

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9632

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.444

Element Family

Lanthanide

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6740

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfouu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296716

Reference Citation

The crystal structure and related material properties of Sm4HoPb3Br were obtained from the Materials Project database (MP-ID: mp-3296716, 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_Sm4HoPb3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36508972
_cell_length_b   9.36509039
_cell_length_c   6.80543252
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm4HoPb3Br
_chemical_formula_sum   'Sm8 Ho2 Pb6 Br2'
_cell_volume   516.90443654
_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  0.73100330  0.00047265  0.75000000  1.0
  Sm  Sm1  1  0.99952735  0.26899670  0.25000000  1.0
  Sm  Sm2  1  0.73100330  0.73053066  0.25000000  1.0
  Sm  Sm3  1  0.66666700  0.33333300  0.50000000  1.0
  Sm  Sm4  1  0.66666700  0.33333300  0.00000000  1.0
  Sm  Sm5  1  0.26946934  0.00047265  0.25000000  1.0
  Sm  Sm6  1  0.26946934  0.26899670  0.75000000  1.0
  Sm  Sm7  1  0.99952735  0.73053066  0.75000000  1.0
  Ho  Ho8  1  0.33333300  0.66666700  0.50000000  1.0
  Ho  Ho9  1  0.33333300  0.66666700  0.00000000  1.0
  Pb  Pb10  1  0.38612646  0.99450552  0.75000000  1.0
  Pb  Pb11  1  0.60837906  0.99450552  0.25000000  1.0
  Pb  Pb12  1  0.00549448  0.61387354  0.25000000  1.0
  Pb  Pb13  1  0.60837906  0.61387354  0.75000000  1.0
  Pb  Pb14  1  0.00549448  0.39162094  0.75000000  1.0
  Pb  Pb15  1  0.38612646  0.39162094  0.25000000  1.0
  Br  Br16  1  0.00000000  0.00000000  0.50000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.00000000  1.0

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