Rb4VRhCl12
High-Entropy Materials HEAMP-ID: mp-3296085 · Space group: P4/mmm (#123)
Basic Information
Formula
Rb4VRhCl12
MP-ID
mp-3296085
Elements
4
Sites
18
Density
3.1369
g/cm³
Volume
487.61
ų
Cell a
6.9715
Å
Cell b
6.9715
Å
Cell c
10.0329
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 8.81 | 10.0329 | 5.1 | (0,0,1) |
| 12.70 | 6.9715 | 2.9 | (1,0,0) |
| 15.48 | 5.7250 | 62.5 | (1,0,1) |
| 20.07 | 4.4244 | 1.1 | (1,1,1) |
| 21.83 | 4.0719 | 1.7 | (1,0,2) |
| 25.33 | 3.5160 | 58.9 | (1,1,2) |
| 25.55 | 3.4857 | 28.8 | (2,0,0) |
| 27.08 | 3.2927 | 1.6 | (2,0,1) |
| 28.63 | 3.1177 | 1.1 | (2,1,0) |
| 29.63 | 3.0153 | 5.6 | (1,0,3) |
| 30.01 | 2.9773 | 12.5 | (2,1,1) |
| 31.25 | 2.8625 | 100.0 | (2,0,2) |
| 32.35 | 2.7675 | 2.6 | (1,1,3) |
| 33.85 | 2.6480 | 1.4 | (2,1,2) |
| 35.80 | 2.5082 | 37.5 | (0,0,4) |
| 36.45 | 2.4648 | 72.5 | (2,2,0) |
| 39.52 | 2.2805 | 1.9 | (2,1,3) |
| 39.82 | 2.2639 | 1.2 | (3,0,1) |
| 44.50 | 2.0359 | 12.0 | (2,0,4) |
| 44.91 | 2.0183 | 24.5 | (3,1,2) |
| 47.13 | 1.9283 | 5.2 | (1,0,5) |
| 47.91 | 1.8986 | 9.4 | (3,2,1) |
| 49.52 | 1.8406 | 1.6 | (3,1,3) |
| 52.02 | 1.7580 | 46.0 | (2,2,4) |
Energy Properties
Formation Energy/atom
-1.56819
eV/atom
Energy/atom
-10.88922
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.8892
eV/atom
Volume/atom
27.09
ų
c/a Ratio
1.4391
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0070
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
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
8.4415
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.198%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9810
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.391
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-3296085
Reference Citation
The crystal structure and related material properties of Rb4VRhCl12 were obtained from the Materials Project database (MP-ID: mp-3296085, 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_Rb4VRhCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97148209
_cell_length_b 6.97148209
_cell_length_c 10.03286304
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4VRhCl12
_chemical_formula_sum 'Rb4 V1 Rh1 Cl12'
_cell_volume 487.61282063
_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 0.75644109 1.0
Rb Rb1 1 0.00000000 0.50000000 0.24355891 1.0
Rb Rb2 1 0.50000000 0.00000000 0.24355891 1.0
Rb Rb3 1 0.00000000 0.50000000 0.75644109 1.0
V V4 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh5 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.76523006 1.0
Cl Cl7 1 0.50000000 0.50000000 0.27091764 1.0
Cl Cl8 1 0.73338172 0.73338172 0.50000000 1.0
Cl Cl9 1 0.23620103 0.23620103 0.00000000 1.0
Cl Cl10 1 0.73338172 0.26661828 0.50000000 1.0
Cl Cl11 1 0.23620103 0.76379897 0.00000000 1.0
Cl Cl12 1 0.00000000 0.00000000 0.23476994 1.0
Cl Cl13 1 0.50000000 0.50000000 0.72908236 1.0
Cl Cl14 1 0.26661828 0.26661828 0.50000000 1.0
Cl Cl15 1 0.76379897 0.76379897 0.00000000 1.0
Cl Cl16 1 0.26661828 0.73338172 0.50000000 1.0
Cl Cl17 1 0.76379897 0.23620103 0.00000000 1.0
