SmDyReB6
High-Entropy Materials HEAMP-ID: mp-3295296 · Space group: Pbam (#55)
Basic Information
Formula
SmDyReB6
MP-ID
mp-3295296
Elements
4
Sites
36
Density
9.4015
g/cm³
Volume
398.42
ų
Cell a
3.7138
Å
Cell b
9.2173
Å
Cell c
11.6392
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.22 | 5.8196 | 6.1 | (0,0,2) |
| 18.03 | 4.9208 | 5.5 | (0,1,2) |
| 20.73 | 4.2850 | 1.4 | (0,2,1) |
| 23.96 | 3.7138 | 100.0 | (1,0,0) |
| 28.51 | 3.1306 | 2.0 | (1,0,2) |
| 30.08 | 2.9707 | 32.4 | (0,3,1) |
| 30.11 | 2.9680 | 28.5 | (0,2,3) |
| 30.15 | 2.9643 | 2.1 | (1,1,2) |
| 30.73 | 2.9098 | 19.0 | (0,0,4) |
| 32.26 | 2.7748 | 30.6 | (0,1,4) |
| 32.97 | 2.7170 | 23.6 | (0,3,2) |
| 36.52 | 2.4604 | 1.3 | (0,2,4) |
| 37.33 | 2.4086 | 14.8 | (0,3,3) |
| 38.82 | 2.3198 | 39.0 | (1,3,1) |
| 38.84 | 2.3186 | 34.8 | (1,2,3) |
| 39.09 | 2.3043 | 5.2 | (0,4,0) |
| 39.34 | 2.2905 | 23.7 | (1,0,4) |
| 39.88 | 2.2605 | 2.5 | (0,4,1) |
| 39.95 | 2.2570 | 3.5 | (0,1,5) |
| 40.59 | 2.2229 | 38.5 | (1,1,4) |
| 41.17 | 2.1928 | 30.7 | (1,3,2) |
| 42.18 | 2.1425 | 1.7 | (0,4,2) |
| 42.80 | 2.1127 | 1.7 | (0,3,4) |
| 44.15 | 2.0511 | 1.8 | (1,2,4) |
Energy Properties
Formation Energy/atom
-0.66256
eV/atom
Energy/atom
-18.24072
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2407
eV/atom
Volume/atom
11.07
ų
c/a Ratio
3.1340
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
6.4744
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.645%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3459
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.944
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295296
Reference Citation
The crystal structure and related material properties of SmDyReB6 were obtained from the Materials Project database (MP-ID: mp-3295296, 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…
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Raw CIF Data
# generated using pymatgen
data_SmDyReB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71377865
_cell_length_b 9.21730660
_cell_length_c 11.63915279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmDyReB6
_chemical_formula_sum 'Sm4 Dy4 Re4 B24'
_cell_volume 398.42026413
_cell_formula_units_Z 4
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 0.00000000 0.32359802 0.41436165 1.0
Sm Sm1 1 0.00000000 0.67640198 0.58563835 1.0
Sm Sm2 1 0.00000000 0.82359802 0.08563835 1.0
Sm Sm3 1 0.00000000 0.17640198 0.91436165 1.0
Dy Dy4 1 0.00000000 0.94244440 0.36867222 1.0
Dy Dy5 1 0.00000000 0.05755560 0.63132778 1.0
Dy Dy6 1 0.00000000 0.44244440 0.13132778 1.0
Dy Dy7 1 0.00000000 0.55755560 0.86867222 1.0
Re Re8 1 0.00000000 0.63901995 0.31975943 1.0
Re Re9 1 0.00000000 0.36098005 0.68024057 1.0
Re Re10 1 0.00000000 0.13901995 0.18024057 1.0
Re Re11 1 0.00000000 0.86098005 0.81975943 1.0
B B12 1 0.50000000 0.55453284 0.43136647 1.0
B B13 1 0.50000000 0.44546716 0.56863353 1.0
B B14 1 0.50000000 0.05453284 0.06863353 1.0
B B15 1 0.50000000 0.94546716 0.93136647 1.0
B B16 1 0.50000000 0.74932170 0.41652820 1.0
B B17 1 0.50000000 0.25067830 0.58347180 1.0
B B18 1 0.50000000 0.24932170 0.08347180 1.0
B B19 1 0.50000000 0.75067830 0.91652820 1.0
B B20 1 0.50000000 0.79085153 0.26549025 1.0
B B21 1 0.50000000 0.20914847 0.73450975 1.0
B B22 1 0.50000000 0.29085153 0.23450975 1.0
B B23 1 0.50000000 0.70914847 0.76549025 1.0
B B24 1 0.50000000 0.62991509 0.18628618 1.0
B B25 1 0.50000000 0.37008491 0.81371382 1.0
B B26 1 0.50000000 0.12991509 0.31371382 1.0
B B27 1 0.50000000 0.87008491 0.68628618 1.0
B B28 1 0.50000000 0.98386033 0.21232451 1.0
B B29 1 0.50000000 0.01613967 0.78767549 1.0
B B30 1 0.50000000 0.48386033 0.28767549 1.0
B B31 1 0.50000000 0.51613967 0.71232451 1.0
B B32 1 0.50000000 0.59693535 0.02693549 1.0
B B33 1 0.50000000 0.40306465 0.97306451 1.0
B B34 1 0.50000000 0.09693535 0.47306451 1.0
B B35 1 0.50000000 0.90306465 0.52693549 1.0
