RbBaMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017192 · Space group: Amm2 (#38)
Basic Information
Formula
RbBaMg6
MP-ID
mp-1017192
Elements
3
Sites
16
Density
2.3791
g/cm³
Volume
514.58
ų
Cell a
5.4958
Å
Cell b
7.4059
Å
Cell c
12.6429
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 |
|---|---|---|---|
| 13.86 | 6.3903 | 60.4 | (0,1,1) |
| 14.01 | 6.3215 | 10.0 | (0,0,2) |
| 16.13 | 5.4958 | 2.5 | (1,0,0) |
| 21.32 | 4.1668 | 35.1 | (1,1,1) |
| 21.42 | 4.1475 | 31.6 | (1,0,2) |
| 24.03 | 3.7030 | 15.1 | (0,2,0) |
| 24.30 | 3.6628 | 2.1 | (0,1,3) |
| 27.92 | 3.1951 | 20.3 | (0,2,2) |
| 28.23 | 3.1607 | 16.4 | (0,0,4) |
| 29.08 | 3.0709 | 1.3 | (1,2,0) |
| 29.30 | 3.0479 | 33.1 | (1,1,3) |
| 32.41 | 2.7622 | 100.0 | (1,2,2) |
| 32.59 | 2.7479 | 32.2 | (2,0,0) |
| 32.68 | 2.7399 | 42.0 | (1,0,4) |
| 35.56 | 2.5244 | 12.7 | (2,1,1) |
| 35.63 | 2.5201 | 2.1 | (2,0,2) |
| 37.11 | 2.4229 | 9.0 | (0,3,1) |
| 37.41 | 2.4041 | 5.0 | (0,2,4) |
| 37.59 | 2.3930 | 9.5 | (0,1,5) |
| 40.70 | 2.2170 | 1.9 | (1,3,1) |
| 40.90 | 2.2067 | 7.4 | (2,2,0) |
| 40.98 | 2.2025 | 8.2 | (1,2,4) |
| 41.06 | 2.1981 | 1.1 | (2,1,3) |
| 42.44 | 2.1301 | 2.0 | (0,3,3) |
Energy Properties
Formation Energy/atom
0.24791
eV/atom
Energy/atom
-1.33738
eV/atom
Energy above Hull
0.2805
eV/atom
Uncorrected Energy
-1.3374
eV/atom
Volume/atom
32.16
ų
c/a Ratio
2.3005
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0078
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
C
Score
0.562
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-1017192
Reference Citation
The crystal structure and related material properties of RbBaMg6 were obtained from the Materials Project database (MP-ID: mp-1017192, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_RbBaMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49579400
_cell_length_b 7.40593100
_cell_length_c 12.64290600
_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 514.58487386
_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 0.34285200 1.0
Rb Rb1 1 0.00000000 0.00000000 0.84285200 1.0
Ba Ba2 1 0.50000000 0.50000000 0.16140900 1.0
Ba Ba3 1 0.50000000 0.00000000 0.66140900 1.0
Mg Mg4 1 0.00000000 0.77508700 0.08292400 1.0
Mg Mg5 1 0.00000000 0.22491300 0.08292400 1.0
Mg Mg6 1 0.00000000 0.50000000 0.83119300 1.0
Mg Mg7 1 0.50000000 0.71660300 0.91715300 1.0
Mg Mg8 1 0.50000000 0.28339700 0.91715300 1.0
Mg Mg9 1 0.50000000 0.50000000 0.66439200 1.0
Mg Mg10 1 0.00000000 0.27508700 0.58292400 1.0
Mg Mg11 1 0.00000000 0.72491300 0.58292400 1.0
Mg Mg12 1 0.00000000 0.00000000 0.33119300 1.0
Mg Mg13 1 0.50000000 0.21660300 0.41715300 1.0
Mg Mg14 1 0.50000000 0.78339700 0.41715300 1.0
Mg Mg15 1 0.50000000 0.00000000 0.16439200 1.0
