RbLiMg6O7
High-Entropy Materials HEAMP-ID: mp-1031127 · Space group: P4mm (#99)
Basic Information
Formula
RbLiMg6O7
MP-ID
mp-1031127
Elements
4
Sites
15
Density
2.8646
g/cm³
Volume
203.02
ų
Cell a
4.1455
Å
Cell b
4.1455
Å
Cell c
11.8137
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 7.48 | 11.8137 | 19.3 | (0,0,1) |
| 15.00 | 5.9068 | 28.0 | (0,0,2) |
| 21.43 | 4.1455 | 52.4 | (1,0,0) |
| 22.58 | 3.9379 | 19.9 | (0,0,3) |
| 22.73 | 3.9117 | 50.5 | (1,0,1) |
| 26.26 | 3.3933 | 49.6 | (1,0,2) |
| 30.26 | 2.9534 | 32.6 | (0,0,4) |
| 30.50 | 2.9313 | 1.1 | (1,1,0) |
| 31.33 | 2.8551 | 41.0 | (1,0,3) |
| 31.44 | 2.8451 | 25.0 | (1,1,1) |
| 34.15 | 2.6258 | 82.7 | (1,1,2) |
| 37.39 | 2.4054 | 20.1 | (1,0,4) |
| 38.09 | 2.3627 | 21.6 | (0,0,5) |
| 38.28 | 2.3514 | 5.7 | (1,1,3) |
| 43.50 | 2.0805 | 15.2 | (1,1,4) |
| 43.67 | 2.0728 | 100.0 | (2,0,0) |
| 44.12 | 2.0527 | 9.1 | (1,0,5) |
| 46.10 | 1.9690 | 10.3 | (0,0,6) |
| 46.43 | 1.9559 | 5.1 | (2,0,2) |
| 49.14 | 1.8539 | 10.3 | (2,1,0) |
| 49.55 | 1.8396 | 24.2 | (1,1,5) |
| 49.71 | 1.8342 | 9.8 | (2,0,3) |
| 49.78 | 1.8315 | 12.2 | (2,1,1) |
| 51.37 | 1.7785 | 12.4 | (1,0,6) |
Energy Properties
Formation Energy/atom
-2.32676
eV/atom
Energy/atom
-5.48063
eV/atom
Energy above Hull
0.4243
eV/atom
Uncorrected Energy
-5.1600
eV/atom
Volume/atom
13.53
ų
c/a Ratio
2.8497
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.2508
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.467
Element Family
Metalloid-Nonmetal
Solute Fraction
0.533
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0833
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0062
J/mol·K
Ω Parameter
18.8223
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.507%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1217
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.213
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7814
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1031127
Reference Citation
The crystal structure and related material properties of RbLiMg6O7 were obtained from the Materials Project database (MP-ID: mp-1031127, 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_RbLiMg6O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14554400
_cell_length_b 4.14554400
_cell_length_c 11.81368900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLiMg6O7
_chemical_formula_sum 'Rb1 Li1 Mg6 O7'
_cell_volume 203.02456645
_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 0.50000000 0.95908100 1.0
Li Li1 1 0.00000000 0.00000000 0.08832400 1.0
Mg Mg2 1 0.00000000 0.00000000 0.49824000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.47686400 1.0
Mg Mg4 1 0.00000000 0.50000000 0.26355300 1.0
Mg Mg5 1 0.00000000 0.50000000 0.67124700 1.0
Mg Mg6 1 0.50000000 0.00000000 0.26355300 1.0
Mg Mg7 1 0.50000000 0.00000000 0.67124700 1.0
O O8 1 0.00000000 0.00000000 0.67868300 1.0
O O9 1 0.50000000 0.50000000 0.30558400 1.0
O O10 1 0.50000000 0.50000000 0.68531100 1.0
O O11 1 0.00000000 0.50000000 0.10314400 1.0
O O12 1 0.00000000 0.50000000 0.49101300 1.0
O O13 1 0.50000000 0.00000000 0.10314400 1.0
O O14 1 0.50000000 0.00000000 0.49101300 1.0
