Sm5Dy5(Pb3Br)2

High-Entropy Materials HEA

MP-ID: mp-3296116 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sm5Dy5(Pb3Br)2

MP-ID

mp-3296116

Elements

Sites

Density

9.6897

g/cm³

Volume

508.51

Å³

Cell a

9.3141

Cell b

9.3141

Cell c

6.7712

α Angle

90.00

β Angle

90.00

γ Angle

120.04

Space Group

Amm2

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
10.97	8.0679	3.1	(1,-1,0,0)
10.97	8.0629	4.2	(0,1,-1,0)
10.97	8.0629	4.2	(1,0,-1,0)
23.18	3.8371	4.7	(1,-2,1,1)
23.18	3.8371	4.7	(2,-1,-1,1)
23.19	3.8355	4.8	(1,1,-2,1)
26.32	3.3856	51.0	(0,0,0,2)
28.59	3.1219	1.5	(1,-1,0,2)
28.60	3.1216	1.3	(0,1,-1,2)
28.60	3.1216	1.3	(1,0,-1,2)
29.29	3.0491	3.9	(2,-3,1,0)
29.29	3.0491	3.9	(3,-2,-1,0)
29.30	3.0483	3.7	(1,-3,2,0)
29.30	3.0483	3.7	(3,-1,-2,0)
29.31	3.0470	4.1	(1,2,-3,0)
29.31	3.0470	4.1	(2,1,-3,0)
32.20	2.7802	35.8	(2,-3,1,1)
32.20	2.7802	35.8	(3,-2,-1,1)
32.20	2.7796	34.1	(1,-3,2,1)
32.20	2.7796	34.1	(3,-1,-2,1)
32.22	2.7786	36.2	(1,2,-3,1)
32.22	2.7786	36.2	(2,1,-3,1)
32.70	2.7384	99.3	(1,-2,1,2)
32.70	2.7384	99.3	(2,-1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.97788

eV/atom

Energy/atom

-38.35578

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.3558

eV/atom

Volume/atom

28.25

Å³

c/a Ratio

0.7270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8503

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.872%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6678

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296116

Reference Citation

The crystal structure and related material properties of Sm5Dy5(Pb3Br)2 were obtained from the Materials Project database (MP-ID: mp-3296116, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm5Dy5(Pb3Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31410926
_cell_length_b   9.31412051
_cell_length_c   6.77123138
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.04110723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm5Dy5(Pb3Br)2
_chemical_formula_sum   'Sm5 Dy5 Pb6 Br2'
_cell_volume   508.51225401
_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
  Sm  Sm0  1  0.26883540  0.00022693  0.25000000  1.0
  Sm  Sm1  1  0.73008119  0.99949340  0.75000000  1.0
  Sm  Sm2  1  0.00022310  0.26883364  0.25000000  1.0
  Sm  Sm3  1  0.99948923  0.73007980  0.75000000  1.0
  Sm  Sm4  1  0.73200200  0.73200310  0.25000000  1.0
  Dy  Dy5  1  0.26892467  0.26892587  0.75000000  1.0
  Dy  Dy6  1  0.33308083  0.66619911  0.99975860  1.0
  Dy  Dy7  1  0.66620106  0.33307940  0.99975885  1.0
  Dy  Dy8  1  0.66620106  0.33307940  0.50024115  1.0
  Dy  Dy9  1  0.33308083  0.66619911  0.50024140  1.0
  Pb  Pb10  1  0.61052889  0.99991051  0.25000000  1.0
  Pb  Pb11  1  0.38848232  0.00224590  0.75000000  1.0
  Pb  Pb12  1  0.99990400  0.61052472  0.25000000  1.0
  Pb  Pb13  1  0.00223439  0.38847652  0.75000000  1.0
  Pb  Pb14  1  0.38943491  0.38942807  0.25000000  1.0
  Pb  Pb15  1  0.60776575  0.60775860  0.75000000  1.0
  Br  Br16  1  0.00176568  0.00176846  0.99845731  1.0
  Br  Br17  1  0.00176568  0.00176846  0.50154269  1.0

Get direct link