Rb4ScReCl12
High-Entropy Materials HEAMP-ID: mp-3296550 · Space group: P4/mmm (#123)
Basic Information
Formula
Rb4ScReCl12
MP-ID
mp-3296550
Elements
4
Sites
18
Density
3.1650
g/cm³
Volume
523.86
ų
Cell a
7.0724
Å
Cell b
7.0724
Å
Cell c
10.4731
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.04
°
Space Group
P4/mmm
Point Group
4/mmm
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 |
|---|---|---|---|
| 8.44 | 10.4731 | 5.9 | (0,0,1) |
| 12.52 | 7.0724 | 23.6 | (1,0,0) |
| 15.12 | 5.8612 | 100.0 | (1,0,1) |
| 16.93 | 5.2366 | 1.3 | (0,0,2) |
| 19.67 | 4.5140 | 17.5 | (1,-1,1) |
| 19.68 | 4.5117 | 17.5 | (1,1,1) |
| 21.11 | 4.2085 | 15.5 | (1,0,2) |
| 24.61 | 3.6172 | 36.9 | (1,-1,2) |
| 24.62 | 3.6161 | 36.9 | (1,1,2) |
| 25.18 | 3.5362 | 39.4 | (2,0,0) |
| 25.52 | 3.4910 | 10.0 | (0,0,3) |
| 26.61 | 3.3504 | 2.3 | (2,0,1) |
| 28.21 | 3.1637 | 2.4 | (2,-1,0) |
| 28.22 | 3.1621 | 2.4 | (2,1,0) |
| 28.51 | 3.1304 | 12.4 | (1,0,3) |
| 29.49 | 3.0285 | 14.5 | (2,-1,1) |
| 29.51 | 3.0271 | 14.5 | (2,1,1) |
| 30.50 | 2.9306 | 71.3 | (2,0,2) |
| 33.08 | 2.7079 | 3.4 | (2,-1,2) |
| 33.09 | 2.7069 | 3.4 | (2,1,2) |
| 34.25 | 2.6183 | 37.4 | (0,0,4) |
| 35.90 | 2.5013 | 41.4 | (2,-2,0) |
| 35.93 | 2.4997 | 41.3 | (2,2,0) |
| 36.16 | 2.4844 | 16.7 | (2,0,3) |
Energy Properties
Formation Energy/atom
-1.77991
eV/atom
Energy/atom
-12.52223
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.5222
eV/atom
Volume/atom
29.10
ų
c/a Ratio
1.4808
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0732
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9257
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6963
J/mol·K
Ω Parameter
7.1893
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.953%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0044
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.510
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6678
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296550
Reference Citation
The crystal structure and related material properties of Rb4ScReCl12 were obtained from the Materials Project database (MP-ID: mp-3296550, 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_Rb4ScReCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07243118
_cell_length_b 7.07243118
_cell_length_c 10.47309891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.03517185
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4ScReCl12
_chemical_formula_sum 'Rb4 Sc1 Re1 Cl12'
_cell_volume 523.85679803
_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
Rb Rb0 1 0.50000000 0.00000000 0.78162697 1.0
Rb Rb1 1 0.00000000 0.50000000 0.21837303 1.0
Rb Rb2 1 0.50000000 0.00000000 0.21837303 1.0
Rb Rb3 1 0.00000000 0.50000000 0.78162697 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Re Re5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.76010845 1.0
Cl Cl7 1 0.50000000 0.50000000 0.27490227 1.0
Cl Cl8 1 0.73171180 0.73171180 0.50000000 1.0
Cl Cl9 1 0.24808079 0.24808079 0.00000000 1.0
Cl Cl10 1 0.73167600 0.26832400 0.50000000 1.0
Cl Cl11 1 0.24794047 0.75205953 0.00000000 1.0
Cl Cl12 1 0.00000000 0.00000000 0.23989155 1.0
Cl Cl13 1 0.50000000 0.50000000 0.72509773 1.0
Cl Cl14 1 0.26828820 0.26828820 0.50000000 1.0
Cl Cl15 1 0.75191921 0.75191921 0.00000000 1.0
Cl Cl16 1 0.26832400 0.73167600 0.50000000 1.0
Cl Cl17 1 0.75205953 0.24794047 0.00000000 1.0
