Sc2Re3B4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292392 · Space group: P4_12_12 (#92)
Basic Information
Formula
Sc2Re3B4
MP-ID
mp-3292392
Elements
3
Sites
36
Density
11.1012
g/cm³
Volume
413.91
ų
Cell a
6.0750
Å
Cell b
6.0750
Å
Cell c
11.2154
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 16.60 | 5.3417 | 53.6 | (1,0,1) |
| 20.68 | 4.2957 | 81.4 | (1,1,0) |
| 21.57 | 4.1206 | 16.4 | (1,0,2) |
| 22.16 | 4.0115 | 31.4 | (1,1,1) |
| 26.13 | 3.4101 | 40.7 | (1,1,2) |
| 28.02 | 3.1839 | 15.0 | (1,0,3) |
| 29.41 | 3.0375 | 1.4 | (2,0,0) |
| 30.49 | 2.9319 | 13.2 | (2,0,1) |
| 31.73 | 2.8201 | 100.0 | (1,1,3) |
| 31.92 | 2.8039 | 5.9 | (0,0,4) |
| 32.97 | 2.7168 | 24.9 | (2,1,0) |
| 33.55 | 2.6708 | 77.6 | (2,0,2) |
| 33.95 | 2.6405 | 23.0 | (2,1,1) |
| 35.25 | 2.5458 | 2.9 | (1,0,4) |
| 38.18 | 2.3574 | 66.5 | (2,0,3) |
| 38.34 | 2.3480 | 37.1 | (1,1,4) |
| 41.07 | 2.1978 | 31.3 | (2,1,3) |
| 42.07 | 2.1478 | 2.1 | (2,2,0) |
| 42.87 | 2.1095 | 98.2 | (2,2,1) |
| 42.98 | 2.1042 | 10.8 | (1,0,5) |
| 43.95 | 2.0603 | 28.6 | (2,0,4) |
| 45.21 | 2.0057 | 6.9 | (2,2,2) |
| 45.52 | 1.9928 | 1.3 | (3,0,1) |
| 45.63 | 1.9883 | 61.1 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.65811
eV/atom
Energy/atom
-23.92636
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.9264
eV/atom
Volume/atom
11.50
ų
c/a Ratio
1.8462
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
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 · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.7130
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.459%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2649
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.162
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.482
Family
B-rich Multi-Component
Matrix Element
B · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292392
Reference Citation
The crystal structure and related material properties of Sc2Re3B4 were obtained from the Materials Project database (MP-ID: mp-3292392, 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
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Raw CIF Data
# generated using pymatgen
data_Sc2Re3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07497514
_cell_length_b 6.07497514
_cell_length_c 11.21541099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Re3B4
_chemical_formula_sum 'Sc8 Re12 B16'
_cell_volume 413.90836404
_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
Sc Sc0 1 0.99353833 0.65240568 0.03898255 1.0
Sc Sc1 1 0.00646167 0.34759432 0.53898255 1.0
Sc Sc2 1 0.34759432 0.00646167 0.46101745 1.0
Sc Sc3 1 0.15240568 0.50646167 0.78898255 1.0
Sc Sc4 1 0.84759432 0.49353833 0.28898255 1.0
Sc Sc5 1 0.50646167 0.15240568 0.21101745 1.0
Sc Sc6 1 0.49353833 0.84759432 0.71101745 1.0
Sc Sc7 1 0.65240568 0.99353833 0.96101745 1.0
Re Re8 1 0.67480583 0.67480583 0.50000000 1.0
Re Re9 1 0.17480583 0.82519417 0.25000000 1.0
Re Re10 1 0.32519417 0.32519417 0.00000000 1.0
Re Re11 1 0.00530682 0.85145314 0.62486687 1.0
Re Re12 1 0.99469318 0.14854686 0.12486687 1.0
Re Re13 1 0.85145314 0.00530682 0.37513313 1.0
Re Re14 1 0.35145314 0.49469318 0.37486687 1.0
Re Re15 1 0.64854686 0.50530682 0.87486687 1.0
Re Re16 1 0.49469318 0.35145314 0.62513313 1.0
Re Re17 1 0.50530682 0.64854686 0.12513313 1.0
Re Re18 1 0.14854686 0.99469318 0.87513313 1.0
Re Re19 1 0.82519417 0.17480583 0.75000000 1.0
B B20 1 0.06224348 0.70849923 0.44161283 1.0
B B21 1 0.64371105 0.29121232 0.44043965 1.0
B B22 1 0.35628895 0.70878768 0.94043965 1.0
B B23 1 0.20878768 0.14371105 0.69043965 1.0
B B24 1 0.29121232 0.64371105 0.55956035 1.0
B B25 1 0.70878768 0.35628895 0.05956035 1.0
B B26 1 0.79121232 0.85628895 0.19043965 1.0
B B27 1 0.14371105 0.20878768 0.30956035 1.0
B B28 1 0.93775652 0.29150077 0.94161283 1.0
B B29 1 0.70849923 0.06224348 0.55838717 1.0
B B30 1 0.20849923 0.43775652 0.19161283 1.0
B B31 1 0.79150077 0.56224348 0.69161283 1.0
B B32 1 0.43775652 0.20849923 0.80838717 1.0
B B33 1 0.56224348 0.79150077 0.30838717 1.0
B B34 1 0.29150077 0.93775652 0.05838717 1.0
B B35 1 0.85628895 0.79121232 0.80956035 1.0
