Basic Information
Formula
RbMg6Mo
MP-ID
mp-1017158
Elements
3
Sites
8
Density
2.9240
g/cm³
Volume
185.84
ų
Cell a
6.4633
Å
Cell b
6.4633
Å
Cell c
5.1369
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 15.83 | 5.5974 | 26.2 | (1,0,-1,0) |
| 23.51 | 3.7847 | 47.6 | (1,0,-1,1) |
| 27.60 | 3.2316 | 23.7 | (2,-1,-1,0) |
| 31.98 | 2.7987 | 24.4 | (2,0,-2,0) |
| 34.93 | 2.5685 | 26.0 | (0,0,0,2) |
| 36.56 | 2.4576 | 100.0 | (2,0,-2,1) |
| 38.57 | 2.3344 | 5.6 | (1,0,-1,2) |
| 42.74 | 2.1156 | 2.6 | (3,-1,-2,0) |
| 45.09 | 2.0107 | 12.1 | (2,-1,-1,2) |
| 46.42 | 1.9562 | 19.2 | (3,-1,-2,1) |
| 48.08 | 1.8923 | 15.0 | (2,0,-2,2) |
| 48.81 | 1.8658 | 4.9 | (3,0,-3,0) |
| 56.17 | 1.6374 | 4.2 | (1,0,-1,3) |
| 56.34 | 1.6330 | 2.3 | (3,-1,-2,2) |
| 56.99 | 1.6158 | 16.6 | (4,-2,-2,0) |
| 59.55 | 1.5524 | 1.1 | (4,-1,-3,0) |
| 61.42 | 1.5095 | 4.9 | (3,0,-3,2) |
| 62.50 | 1.4861 | 7.6 | (4,-1,-3,1) |
| 63.71 | 1.4606 | 18.6 | (2,0,-2,3) |
| 66.86 | 1.3993 | 2.4 | (4,0,-4,0) |
| 68.62 | 1.3677 | 18.7 | (4,-2,-2,2) |
| 69.64 | 1.3501 | 13.2 | (4,0,-4,1) |
| 70.79 | 1.3310 | 5.4 | (3,-1,-2,3) |
| 70.94 | 1.3286 | 2.0 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
0.47042
eV/atom
Energy/atom
-2.23070
eV/atom
Energy above Hull
0.4704
eV/atom
Uncorrected Energy
-2.2307
eV/atom
Volume/atom
23.23
ų
c/a Ratio
0.7948
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
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
3.5874
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.010%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3439
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.864
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017158
Reference Citation
The crystal structure and related material properties of RbMg6Mo were obtained from the Materials Project database (MP-ID: mp-1017158, 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_RbMg6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46328388
_cell_length_b 6.46328388
_cell_length_c 5.13694300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999880
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg6Mo
_chemical_formula_sum 'Rb1 Mg6 Mo1'
_cell_volume 185.84113400
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.48188700 0.96377400 0.00000000 1.0
Mg Mg2 1 0.03622600 0.51811300 0.00000000 1.0
Mg Mg3 1 0.48188700 0.51811300 0.00000000 1.0
Mg Mg4 1 0.82472300 0.64944700 0.50000000 1.0
Mg Mg5 1 0.35055300 0.17527700 0.50000000 1.0
Mg Mg6 1 0.82472300 0.17527700 0.50000000 1.0
Mo Mo7 1 0.33333300 0.66666700 0.50000000 1.0
