SmHfReB6
High-Entropy Materials HEAMP-ID: mp-3294368 · Space group: Pbam (#55)
Basic Information
Formula
SmHfReB6
MP-ID
mp-3294368
Elements
4
Sites
36
Density
10.2720
g/cm³
Volume
374.99
ų
Cell a
3.6229
Å
Cell b
9.0348
Å
Cell c
11.4565
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 |
|---|---|---|---|
| 15.47 | 5.7283 | 5.4 | (0,0,2) |
| 18.34 | 4.8378 | 5.1 | (0,1,2) |
| 21.14 | 4.2025 | 1.2 | (0,2,1) |
| 24.57 | 3.6229 | 100.0 | (1,0,0) |
| 29.17 | 3.0619 | 1.8 | (1,0,2) |
| 30.66 | 2.9164 | 31.0 | (0,2,3) |
| 30.70 | 2.9127 | 33.4 | (0,3,1) |
| 30.83 | 2.8999 | 1.9 | (1,1,2) |
| 31.23 | 2.8641 | 18.6 | (0,0,4) |
| 32.80 | 2.7302 | 28.7 | (0,1,4) |
| 33.62 | 2.6657 | 22.9 | (0,3,2) |
| 37.17 | 2.4189 | 2.0 | (0,2,4) |
| 38.05 | 2.3647 | 15.5 | (0,3,3) |
| 39.67 | 2.2718 | 37.4 | (1,2,3) |
| 39.71 | 2.2700 | 39.9 | (1,3,1) |
| 39.91 | 2.2587 | 3.6 | (0,4,0) |
| 40.13 | 2.2468 | 22.8 | (1,0,4) |
| 40.62 | 2.2210 | 5.3 | (0,1,5) |
| 40.72 | 2.2161 | 3.2 | (0,4,1) |
| 41.41 | 2.1804 | 35.7 | (1,1,4) |
| 42.08 | 2.1471 | 29.2 | (1,3,2) |
| 43.05 | 2.1013 | 1.7 | (0,4,2) |
| 45.07 | 2.0117 | 2.8 | (1,2,4) |
| 45.82 | 1.9802 | 21.4 | (1,3,3) |
Energy Properties
Formation Energy/atom
-0.79696
eV/atom
Energy/atom
-19.83842
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.8384
eV/atom
Volume/atom
10.42
ų
c/a Ratio
3.1623
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
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
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
1.3921
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.885%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3306
smaller = more stable mixing
VEC
3.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.242
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-3294368
Reference Citation
The crystal structure and related material properties of SmHfReB6 were obtained from the Materials Project database (MP-ID: mp-3294368, 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_SmHfReB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62286726
_cell_length_b 9.03482243
_cell_length_c 11.45653225
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHfReB6
_chemical_formula_sum 'Sm4 Hf4 Re4 B24'
_cell_volume 374.99478243
_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 0.32217297 0.41426955 1.0
Sm Sm1 1 0.00000000 0.67782703 0.58573045 1.0
Sm Sm2 1 0.00000000 0.82217297 0.08573045 1.0
Sm Sm3 1 0.00000000 0.17782703 0.91426955 1.0
Hf Hf4 1 0.00000000 0.94589762 0.37256138 1.0
Hf Hf5 1 0.00000000 0.05410238 0.62743862 1.0
Hf Hf6 1 0.00000000 0.44589762 0.12743862 1.0
Hf Hf7 1 0.00000000 0.55410238 0.87256138 1.0
Re Re8 1 0.00000000 0.64200153 0.31676011 1.0
Re Re9 1 0.00000000 0.35799847 0.68323989 1.0
Re Re10 1 0.00000000 0.14200153 0.18323989 1.0
Re Re11 1 0.00000000 0.85799847 0.81676011 1.0
B B12 1 0.50000000 0.55593557 0.43102774 1.0
B B13 1 0.50000000 0.44406443 0.56897226 1.0
B B14 1 0.50000000 0.05593557 0.06897226 1.0
B B15 1 0.50000000 0.94406443 0.93102774 1.0
B B16 1 0.50000000 0.75353413 0.41645077 1.0
B B17 1 0.50000000 0.24646587 0.58354923 1.0
B B18 1 0.50000000 0.25353413 0.08354923 1.0
B B19 1 0.50000000 0.74646587 0.91645077 1.0
B B20 1 0.50000000 0.79534990 0.26491273 1.0
B B21 1 0.50000000 0.20465010 0.73508727 1.0
B B22 1 0.50000000 0.29534990 0.23508727 1.0
B B23 1 0.50000000 0.70465010 0.76491273 1.0
B B24 1 0.50000000 0.62989005 0.18304641 1.0
B B25 1 0.50000000 0.37010995 0.81695359 1.0
B B26 1 0.50000000 0.12989005 0.31695359 1.0
B B27 1 0.50000000 0.87010995 0.68304641 1.0
B B28 1 0.50000000 0.98338412 0.21486199 1.0
B B29 1 0.50000000 0.01661588 0.78513801 1.0
B B30 1 0.50000000 0.48338412 0.28513801 1.0
B B31 1 0.50000000 0.51661588 0.71486199 1.0
B B32 1 0.50000000 0.59881902 0.02609988 1.0
B B33 1 0.50000000 0.40118098 0.97390012 1.0
B B34 1 0.50000000 0.09881902 0.47390012 1.0
B B35 1 0.50000000 0.90118098 0.52609988 1.0
