Basic Information
Formula
RbMg14Cu
MP-ID
mp-1026865
Elements
3
Sites
16
Density
2.1020
g/cm³
Volume
386.53
ų
Cell a
6.4931
Å
Cell b
6.4931
Å
Cell c
10.5865
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 |
|---|---|---|---|
| 15.76 | 5.6232 | 20.8 | (1,0,-1,0) |
| 16.75 | 5.2932 | 7.4 | (0,0,0,2) |
| 23.08 | 3.8542 | 18.4 | (1,0,-1,2) |
| 25.24 | 3.5288 | 1.9 | (0,0,0,3) |
| 27.47 | 3.2465 | 5.8 | (2,-1,-1,0) |
| 29.89 | 2.9890 | 2.0 | (1,0,-1,3) |
| 31.83 | 2.8116 | 27.3 | (2,0,-2,0) |
| 32.35 | 2.7675 | 7.2 | (2,-1,-1,2) |
| 33.87 | 2.6466 | 23.4 | (0,0,0,4) |
| 36.18 | 2.4830 | 100.0 | (2,0,-2,2) |
| 37.56 | 2.3946 | 4.5 | (1,0,-1,4) |
| 41.05 | 2.1990 | 1.1 | (2,0,-2,3) |
| 42.54 | 2.1254 | 3.5 | (3,-1,-2,0) |
| 44.15 | 2.0514 | 3.9 | (2,-1,-1,4) |
| 46.02 | 1.9723 | 5.6 | (3,-1,-2,2) |
| 47.16 | 1.9271 | 11.3 | (2,0,-2,4) |
| 47.16 | 1.9271 | 5.6 | (0,2,-2,4) |
| 51.74 | 1.7669 | 1.2 | (3,0,-3,2) |
| 51.82 | 1.7644 | 1.0 | (0,0,0,6) |
| 54.23 | 1.6914 | 1.5 | (2,0,-2,5) |
| 54.51 | 1.6835 | 2.1 | (1,0,-1,6) |
| 55.45 | 1.6572 | 2.8 | (3,-1,-2,4) |
| 56.71 | 1.6233 | 17.5 | (4,-2,-2,0) |
| 59.57 | 1.5519 | 1.5 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.19487
eV/atom
Energy/atom
-1.54928
eV/atom
Energy above Hull
0.2134
eV/atom
Uncorrected Energy
-1.5493
eV/atom
Volume/atom
24.16
ų
c/a Ratio
1.6304
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
1.6063
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.421%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1916
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.188
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026865
Reference Citation
The crystal structure and related material properties of RbMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026865, 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_RbMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49306142
_cell_length_b 6.49306088
_cell_length_c 10.58647805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000277
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg14Cu
_chemical_formula_sum 'Rb1 Mg14 Cu1'
_cell_volume 386.52813087
_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 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15667910 0.82833905 0.12500000 1.0
Mg Mg2 1 0.17435019 0.83717460 0.62500000 1.0
Mg Mg3 1 0.67166095 0.34332090 0.12500000 1.0
Mg Mg4 1 0.66282540 0.32564981 0.62500000 1.0
Mg Mg5 1 0.67166095 0.82833905 0.12500000 1.0
Mg Mg6 1 0.66282540 0.83717460 0.62500000 1.0
Mg Mg7 1 0.33362553 0.16637447 0.34631654 1.0
Mg Mg8 1 0.33362553 0.16637447 0.90368346 1.0
Mg Mg9 1 0.33362553 0.66725206 0.34631654 1.0
Mg Mg10 1 0.33362553 0.66725206 0.90368346 1.0
Mg Mg11 1 0.83274794 0.16637447 0.34631654 1.0
Mg Mg12 1 0.83274794 0.16637447 0.90368346 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38117114 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86882886 1.0
Cu Cu15 1 0.16666700 0.33333300 0.12500000 1.0
