RbBaMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017171 · Space group: Amm2 (#38)
Basic Information
Formula
RbBaMg6
MP-ID
mp-1017171
Elements
3
Sites
16
Density
2.3068
g/cm³
Volume
530.72
ų
Cell a
5.2421
Å
Cell b
7.1008
Å
Cell c
14.2580
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 |
|---|---|---|---|
| 12.42 | 7.1290 | 37.9 | (0,0,2) |
| 13.93 | 6.3561 | 8.9 | (0,1,1) |
| 16.91 | 5.2421 | 35.7 | (1,0,0) |
| 21.04 | 4.2232 | 69.2 | (1,0,2) |
| 21.98 | 4.0441 | 5.1 | (1,1,1) |
| 22.51 | 3.9496 | 2.5 | (0,1,3) |
| 24.98 | 3.5645 | 25.6 | (0,0,4) |
| 25.08 | 3.5504 | 14.4 | (0,2,0) |
| 28.08 | 3.1781 | 51.0 | (0,2,2) |
| 28.29 | 3.1545 | 3.6 | (1,1,3) |
| 30.32 | 2.9476 | 67.4 | (1,0,4) |
| 30.41 | 2.9396 | 17.5 | (1,2,0) |
| 32.96 | 2.7176 | 100.0 | (1,2,2) |
| 34.21 | 2.6210 | 32.2 | (2,0,0) |
| 35.69 | 2.5155 | 20.3 | (0,2,4) |
| 36.53 | 2.4600 | 6.1 | (2,0,2) |
| 37.10 | 2.4231 | 1.6 | (2,1,1) |
| 37.86 | 2.3763 | 9.9 | (0,0,6) |
| 38.09 | 2.3623 | 1.7 | (1,1,5) |
| 39.75 | 2.2679 | 11.3 | (1,2,4) |
| 41.34 | 2.1839 | 1.0 | (2,1,3) |
| 41.73 | 2.1643 | 4.7 | (1,0,6) |
| 42.38 | 2.1329 | 1.3 | (1,3,1) |
| 42.83 | 2.1116 | 11.9 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.20922
eV/atom
Energy/atom
-1.37607
eV/atom
Energy above Hull
0.2418
eV/atom
Uncorrected Energy
-1.3761
eV/atom
Volume/atom
33.17
ų
c/a Ratio
2.7199
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.219%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1978
smaller = more stable mixing
VEC
1.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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
B
Score
0.587
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-1017171
Reference Citation
The crystal structure and related material properties of RbBaMg6 were obtained from the Materials Project database (MP-ID: mp-1017171, 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_RbBaMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24205000
_cell_length_b 7.10076700
_cell_length_c 14.25796400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBaMg6
_chemical_formula_sum 'Rb2 Ba2 Mg12'
_cell_volume 530.71814364
_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 0.50000000 0.50000000 0.67794600 1.0
Rb Rb1 1 0.50000000 0.00000000 0.17794600 1.0
Ba Ba2 1 0.50000000 0.00000000 0.67342600 1.0
Ba Ba3 1 0.50000000 0.50000000 0.17342600 1.0
Mg Mg4 1 0.50000000 0.75662100 0.92248600 1.0
Mg Mg5 1 0.50000000 0.24337900 0.92248600 1.0
Mg Mg6 1 0.00000000 0.24302000 0.54109100 1.0
Mg Mg7 1 0.00000000 0.75698000 0.54109100 1.0
Mg Mg8 1 0.00000000 0.50000000 0.86288900 1.0
Mg Mg9 1 0.00000000 0.00000000 0.85858100 1.0
Mg Mg10 1 0.50000000 0.25662100 0.42248600 1.0
Mg Mg11 1 0.50000000 0.74337900 0.42248600 1.0
Mg Mg12 1 0.00000000 0.74302000 0.04109100 1.0
Mg Mg13 1 0.00000000 0.25698000 0.04109100 1.0
Mg Mg14 1 0.00000000 0.00000000 0.36288900 1.0
Mg Mg15 1 0.00000000 0.50000000 0.35858100 1.0
