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Sm8Re13B12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3291916 · Space group: R-3m (#166)

Basic Information

Formula
Sm8Re13B12
MP-ID
mp-3291916
Elements
3
Sites
33
Density
13.0117
g/cm³
Volume
478.99
ų
Cell a
7.8461
Å
Cell b
7.8461
Å
Cell c
7.8461
Å
α Angle
85.62
°
β Angle
85.62
°
γ Angle
85.62
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.34 7.8035 23.7 (1,0,0)
15.48 5.7248 14.5 (1,1,0)
16.63 5.3319 4.1 (1,0,-1)
20.17 4.4024 14.0 (1,1,-1)
22.79 3.9017 2.7 (2,0,0)
24.78 3.5933 2.7 (2,1,0)
26.25 3.3948 1.1 (2,0,-1)
26.27 3.3927 4.2 (2,1,1)
29.01 3.0784 10.2 (2,-1,-1)
31.25 2.8624 8.3 (2,2,0)
32.17 2.7826 24.6 (2,2,1)
32.17 2.7826 12.3 (1,2,2)
33.62 2.6660 100.0 (2,0,-2)
34.48 2.6012 6.0 (3,0,0)
34.48 2.6012 12.1 (2,2,-1)
35.59 2.5228 35.1 (2,1,-2)
35.60 2.5220 2.2 (3,1,0)
36.42 2.4669 20.8 (3,1,1)
36.42 2.4669 41.6 (1,3,1)
36.96 2.4319 7.4 (2,2,2)
37.20 2.4168 30.5 (3,0,-1)
38.51 2.3378 93.2 (3,1,-1)
39.52 2.2804 18.0 (3,-1,-1)
40.28 2.2389 28.3 (3,2,0)
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Energy Properties

Formation Energy/atom
-0.42931
eV/atom
Energy/atom
-30.95530
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.9553
eV/atom
Volume/atom
14.51
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.394
Element Family
5d-TM
Solute Fraction
0.606
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0784
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9655
J/mol·K
Ω Parameter
4.0042
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.745%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3470
smaller = more stable mixing
VEC
5.303
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.694
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9816
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.426
Family
Re-rich Multi-Component
Matrix Element
Re · 0.394

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291916
Reference Citation

The crystal structure and related material properties of Sm8Re13B12 were obtained from the Materials Project database (MP-ID: mp-3291916, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sm8Re13B12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84614368
_cell_length_b   7.84614313
_cell_length_c   7.84614291
_cell_angle_alpha   85.61859238
_cell_angle_beta   85.61858778
_cell_angle_gamma   85.61859080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm8Re13B12
_chemical_formula_sum   'Sm8 Re13 B12'
_cell_volume   478.99394589
_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  0.64162975  0.64162975  0.64162975  1.0
  Sm  Sm1  1  0.35837025  0.35837025  0.35837025  1.0
  Sm  Sm2  1  0.18726473  0.18726473  0.68825397  1.0
  Sm  Sm3  1  0.68825397  0.18726473  0.18726473  1.0
  Sm  Sm4  1  0.18726473  0.68825397  0.18726473  1.0
  Sm  Sm5  1  0.81273527  0.81273527  0.31174603  1.0
  Sm  Sm6  1  0.31174603  0.81273527  0.81273527  1.0
  Sm  Sm7  1  0.81273527  0.31174603  0.81273527  1.0
  Re  Re8  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re9  1  0.59594825  0.06431344  0.59594825  1.0
  Re  Re10  1  0.59594825  0.59594825  0.06431344  1.0
  Re  Re11  1  0.06431344  0.59594825  0.59594825  1.0
  Re  Re12  1  0.40405175  0.93568656  0.40405175  1.0
  Re  Re13  1  0.40405175  0.40405175  0.93568656  1.0
  Re  Re14  1  0.93568656  0.40405175  0.40405175  1.0
  Re  Re15  1  0.92097839  0.92097839  0.67103736  1.0
  Re  Re16  1  0.67103736  0.92097839  0.92097839  1.0
  Re  Re17  1  0.92097839  0.67103736  0.92097839  1.0
  Re  Re18  1  0.07902161  0.07902161  0.32896264  1.0
  Re  Re19  1  0.32896264  0.07902161  0.07902161  1.0
  Re  Re20  1  0.07902161  0.32896264  0.07902161  1.0
  B  B21  1  0.15115112  0.84884888  0.50000000  1.0
  B  B22  1  0.50000000  0.15115112  0.84884888  1.0
  B  B23  1  0.84884888  0.50000000  0.15115112  1.0
  B  B24  1  0.50000000  0.84884888  0.15115112  1.0
  B  B25  1  0.15115112  0.50000000  0.84884888  1.0
  B  B26  1  0.84884888  0.15115112  0.50000000  1.0
  B  B27  1  0.67337028  0.50000000  0.32662972  1.0
  B  B28  1  0.32662972  0.67337028  0.50000000  1.0
  B  B29  1  0.50000000  0.32662972  0.67337028  1.0
  B  B30  1  0.32662972  0.50000000  0.67337028  1.0
  B  B31  1  0.67337028  0.32662972  0.50000000  1.0
  B  B32  1  0.50000000  0.67337028  0.32662972  1.0
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