Sm12Ru3PtBr12

High-Entropy Materials HEA

MP-ID: mp-3292790 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Sm12Ru3PtBr12

MP-ID

mp-3292790

Elements

Sites

Density

6.5198

g/cm³

Volume

830.66

Å³

Cell a

10.2688

Cell b

10.2688

Cell c

10.2213

α Angle

109.38

β Angle

109.38

γ Angle

109.56

Space Group

R32

Point Group

Crystal System

Trigonal

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
10.55	8.3893	21.7	(1,0,0)
10.58	8.3601	28.4	(0,0,1)
23.73	3.7492	3.7	(2,1,-1)
23.78	3.7414	2.9	(2,1,-2)
28.14	3.1709	1.9	(2,1,0)
28.16	3.1693	3.5	(3,0,-1)
28.20	3.1645	2.3	(1,0,2)
28.27	3.1567	4.3	(2,1,-3)
30.18	2.9609	100.0	(2,2,-2)
32.02	2.7953	1.7	(2,2,-1)
32.06	2.7921	2.0	(2,-1,2)
32.12	2.7867	2.4	(2,2,-3)
35.50	2.5287	3.1	(2,1,1)
35.50	2.5287	3.1	(4,-2,-1)
35.54	2.5263	1.6	(1,1,2)
35.68	2.5167	1.8	(1,1,-4)
38.71	2.3261	1.3	(3,0,1)
38.74	2.3243	3.2	(3,-2,2)
38.80	2.3212	1.7	(3,2,-3)
38.80	2.3212	3.4	(4,0,-3)
43.13	2.0973	11.6	(4,0,0)
43.13	2.0973	23.2	(0,4,0)
43.29	2.0900	34.8	(0,0,4)
44.54	2.0343	1.3	(4,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.51675

eV/atom

Energy/atom

-24.50472

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5047

eV/atom

Volume/atom

29.67

Å³

c/a Ratio

0.9954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8742

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

24.5677

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8305

smaller = more stable mixing

VEC

5.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.383

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292790

Reference Citation

The crystal structure and related material properties of Sm12Ru3PtBr12 were obtained from the Materials Project database (MP-ID: mp-3292790, 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_Sm12Ru3PtBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26880197
_cell_length_b   10.26880156
_cell_length_c   10.22132568
_cell_angle_alpha   109.37759266
_cell_angle_beta   109.37759185
_cell_angle_gamma   109.56468229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm12Ru3PtBr12
_chemical_formula_sum   'Sm12 Ru3 Pt1 Br12'
_cell_volume   830.66406150
_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  0.26196030  0.74009115  0.23004428  1.0
  Sm  Sm1  1  0.47812984  0.74009115  0.01004687  1.0
  Sm  Sm2  1  0.23427879  0.46855759  0.48427879  1.0
  Sm  Sm3  1  0.01476797  0.02953793  0.26476797  1.0
  Sm  Sm4  1  0.23427879  0.26572121  0.75000000  1.0
  Sm  Sm5  1  0.01476797  0.48523203  0.75000000  1.0
  Sm  Sm6  1  0.47812984  0.23803970  0.46808197  1.0
  Sm  Sm7  1  0.26196030  0.02187016  0.03191803  1.0
  Sm  Sm8  1  0.75990885  0.23803970  0.26995572  1.0
  Sm  Sm9  1  0.75990885  0.02187016  0.48995313  1.0
  Sm  Sm10  1  0.47046207  0.48523203  0.23523203  1.0
  Sm  Sm11  1  0.03144241  0.26572121  0.01572121  1.0
  Ru  Ru12  1  0.25005202  0.50010303  0.00005202  1.0
  Ru  Ru13  1  0.99989697  0.24994798  0.49994798  1.0
  Ru  Ru14  1  0.25005202  0.24994798  0.25000000  1.0
  Pt  Pt15  1  0.50000000  0.00000000  0.25000000  1.0
  Br  Br16  1  0.24939721  0.99300253  0.50599904  1.0
  Br  Br17  1  0.51611798  0.50805949  0.75805949  1.0
  Br  Br18  1  0.24939721  0.75639467  0.74339817  1.0
  Br  Br19  1  0.98698346  0.74349223  0.99349223  1.0
  Br  Br20  1  0.99194051  0.50805949  0.25000000  1.0
  Br  Br21  1  0.74360533  0.99300253  0.98700149  1.0
  Br  Br22  1  0.75650777  0.74349223  0.25000000  1.0
  Br  Br23  1  0.50699747  0.75639467  0.51299851  1.0
  Br  Br24  1  0.50699747  0.25060279  0.99400096  1.0
  Br  Br25  1  0.75650777  0.51301654  0.50650777  1.0
  Br  Br26  1  0.74360533  0.25060279  0.75660183  1.0
  Br  Br27  1  0.99194051  0.98388202  0.74194051  1.0

Get direct link