RbMg6Bi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017065 · Space group: Amm2 (#38)
Basic Information
Formula
RbMg6Bi
MP-ID
mp-1017065
Elements
3
Sites
16
Density
3.1764
g/cm³
Volume
460.34
ų
Cell a
5.2160
Å
Cell b
7.1264
Å
Cell c
12.3843
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 14.30 | 6.1922 | 21.6 | (0,0,2) |
| 14.34 | 6.1767 | 100.0 | (0,1,1) |
| 17.00 | 5.2160 | 10.4 | (1,0,0) |
| 22.28 | 3.9893 | 45.0 | (1,0,2) |
| 22.31 | 3.9852 | 47.1 | (1,1,1) |
| 24.93 | 3.5721 | 8.1 | (0,1,3) |
| 24.99 | 3.5632 | 18.9 | (0,2,0) |
| 28.84 | 3.0961 | 16.1 | (0,0,4) |
| 28.91 | 3.0884 | 21.3 | (0,2,2) |
| 30.33 | 2.9472 | 44.5 | (1,1,3) |
| 30.38 | 2.9422 | 5.9 | (1,2,0) |
| 33.66 | 2.6624 | 36.1 | (1,0,4) |
| 33.73 | 2.6575 | 92.1 | (1,2,2) |
| 34.39 | 2.6080 | 28.1 | (2,0,0) |
| 37.42 | 2.4035 | 4.6 | (2,0,2) |
| 37.43 | 2.4026 | 20.5 | (2,1,1) |
| 38.48 | 2.3396 | 13.5 | (0,1,5) |
| 38.52 | 2.3371 | 9.5 | (0,2,4) |
| 38.59 | 2.3329 | 9.9 | (0,3,1) |
| 42.34 | 2.1347 | 7.6 | (1,1,5) |
| 42.38 | 2.1328 | 12.3 | (1,2,4) |
| 42.45 | 2.1296 | 7.0 | (1,3,1) |
| 42.94 | 2.1063 | 4.2 | (2,1,3) |
| 42.98 | 2.1045 | 9.2 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.16073
eV/atom
Energy/atom
-1.67094
eV/atom
Energy above Hull
0.2512
eV/atom
Uncorrected Energy
-1.6709
eV/atom
Volume/atom
28.77
ų
c/a Ratio
2.3743
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0050
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
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.7172
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.644%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3038
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.816
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.621
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017065
Reference Citation
The crystal structure and related material properties of RbMg6Bi were obtained from the Materials Project database (MP-ID: mp-1017065, 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_RbMg6Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21602100
_cell_length_b 7.12635200
_cell_length_c 12.38430300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg6Bi
_chemical_formula_sum 'Rb2 Mg12 Bi2'
_cell_volume 460.33942455
_cell_formula_units_Z 2
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 0.00000000 0.50000000 0.32714400 1.0
Rb Rb1 1 0.00000000 0.00000000 0.82714400 1.0
Mg Mg2 1 0.00000000 0.24793100 0.07611700 1.0
Mg Mg3 1 0.00000000 0.75206900 0.07611700 1.0
Mg Mg4 1 0.00000000 0.00000000 0.34512400 1.0
Mg Mg5 1 0.50000000 0.78392400 0.42920200 1.0
Mg Mg6 1 0.50000000 0.21607600 0.42920200 1.0
Mg Mg7 1 0.50000000 0.00000000 0.17166200 1.0
Mg Mg8 1 0.00000000 0.74793100 0.57611700 1.0
Mg Mg9 1 0.00000000 0.25206900 0.57611700 1.0
Mg Mg10 1 0.00000000 0.50000000 0.84512400 1.0
Mg Mg11 1 0.50000000 0.28392400 0.92920200 1.0
Mg Mg12 1 0.50000000 0.71607600 0.92920200 1.0
Mg Mg13 1 0.50000000 0.50000000 0.67166200 1.0
Bi Bi14 1 0.50000000 0.50000000 0.14543100 1.0
Bi Bi15 1 0.50000000 0.00000000 0.64543100 1.0
