Basic Information
Formula
RbMg6Ni
MP-ID
mp-1021731
Elements
3
Sites
16
Density
2.4955
g/cm³
Volume
385.92
ų
Cell a
5.2225
Å
Cell b
6.4675
Å
Cell c
11.4257
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 |
|---|---|---|---|
| 15.51 | 5.7129 | 27.4 | (0,0,2) |
| 16.98 | 5.2225 | 22.5 | (1,0,0) |
| 23.07 | 3.8546 | 22.3 | (1,0,2) |
| 23.23 | 3.8283 | 4.3 | (1,1,1) |
| 27.58 | 3.2338 | 7.6 | (0,2,0) |
| 31.32 | 2.8564 | 17.5 | (0,0,4) |
| 31.80 | 2.8142 | 29.0 | (0,2,2) |
| 32.57 | 2.7494 | 8.8 | (1,2,0) |
| 34.34 | 2.6113 | 37.4 | (2,0,0) |
| 35.83 | 2.5061 | 48.9 | (1,0,4) |
| 36.26 | 2.4774 | 100.0 | (1,2,2) |
| 37.88 | 2.3749 | 6.1 | (2,0,2) |
| 42.21 | 2.1408 | 4.4 | (0,2,4) |
| 44.60 | 2.0316 | 4.0 | (2,2,0) |
| 45.81 | 1.9809 | 7.0 | (1,2,4) |
| 47.16 | 1.9273 | 10.8 | (2,0,4) |
| 47.50 | 1.9142 | 18.2 | (2,2,2) |
| 47.76 | 1.9043 | 1.4 | (0,0,6) |
| 51.05 | 1.7891 | 2.7 | (1,0,6) |
| 52.57 | 1.7409 | 1.1 | (3,0,0) |
| 55.15 | 1.6653 | 2.0 | (3,0,2) |
| 55.51 | 1.6556 | 3.8 | (2,2,4) |
| 56.04 | 1.6409 | 16.5 | (0,2,6) |
| 56.95 | 1.6169 | 7.7 | (0,4,0) |
Energy Properties
Formation Energy/atom
0.36798
eV/atom
Energy/atom
-1.69995
eV/atom
Energy above Hull
0.4254
eV/atom
Uncorrected Energy
-1.7000
eV/atom
Volume/atom
24.12
ų
c/a Ratio
2.1878
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.7725
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.593%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2735
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021731
Reference Citation
The crystal structure and related material properties of RbMg6Ni were obtained from the Materials Project database (MP-ID: mp-1021731, 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_RbMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22253900
_cell_length_b 6.46749100
_cell_length_c 11.42569500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg6Ni
_chemical_formula_sum 'Rb2 Mg12 Ni2'
_cell_volume 385.92254629
_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 0.16524900 1.0
Rb Rb1 1 0.50000000 0.00000000 0.66524900 1.0
Mg Mg2 1 0.50000000 0.25347400 0.41697900 1.0
Mg Mg3 1 0.50000000 0.74652600 0.41697900 1.0
Mg Mg4 1 0.00000000 0.77615000 0.08452700 1.0
Mg Mg5 1 0.00000000 0.22385000 0.08452700 1.0
Mg Mg6 1 0.00000000 0.00000000 0.32574900 1.0
Mg Mg7 1 0.00000000 0.50000000 0.34406300 1.0
Mg Mg8 1 0.50000000 0.75347400 0.91697900 1.0
Mg Mg9 1 0.50000000 0.24652600 0.91697900 1.0
Mg Mg10 1 0.00000000 0.27615000 0.58452700 1.0
Mg Mg11 1 0.00000000 0.72385000 0.58452700 1.0
Mg Mg12 1 0.00000000 0.50000000 0.82574900 1.0
Mg Mg13 1 0.00000000 0.00000000 0.84406300 1.0
Ni Ni14 1 0.50000000 0.00000000 0.16192300 1.0
Ni Ni15 1 0.50000000 0.50000000 0.66192300 1.0
