Basic Information
Formula
RbMg14Cu
MP-ID
mp-1026879
Elements
3
Sites
16
Density
2.1006
g/cm³
Volume
386.79
ų
Cell a
6.5257
Å
Cell b
6.3848
Å
Cell c
10.6440
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.29
°
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 |
|---|---|---|---|
| 8.31 | 10.6440 | 33.0 | (0,0,1) |
| 15.57 | 5.6915 | 10.3 | (1,0,0) |
| 16.66 | 5.3220 | 10.1 | (0,0,2) |
| 17.67 | 5.0190 | 15.8 | (1,0,1) |
| 22.88 | 3.8873 | 9.7 | (1,0,2) |
| 23.12 | 3.8474 | 1.1 | (1,-1,2) |
| 25.10 | 3.5480 | 6.0 | (0,0,3) |
| 27.95 | 3.1924 | 2.9 | (1,-2,0) |
| 29.21 | 3.0578 | 5.8 | (1,-2,1) |
| 29.67 | 3.0109 | 5.9 | (1,0,3) |
| 31.44 | 2.8457 | 12.9 | (2,0,0) |
| 32.15 | 2.7843 | 28.4 | (2,-2,0) |
| 32.57 | 2.7492 | 4.1 | (2,0,1) |
| 32.71 | 2.7376 | 3.8 | (1,-2,2) |
| 33.26 | 2.6937 | 3.9 | (2,-2,1) |
| 33.26 | 2.6937 | 3.9 | (0,2,1) |
| 33.68 | 2.6610 | 40.3 | (0,0,4) |
| 35.78 | 2.5095 | 55.8 | (2,0,2) |
| 36.42 | 2.4671 | 100.0 | (2,-2,2) |
| 37.30 | 2.4105 | 2.5 | (1,0,4) |
| 37.91 | 2.3732 | 1.6 | (1,-2,3) |
| 40.64 | 2.2199 | 1.7 | (2,0,3) |
| 41.21 | 2.1904 | 3.1 | (2,-2,3) |
| 42.56 | 2.1243 | 1.0 | (3,-2,0) |
Energy Properties
Formation Energy/atom
0.18797
eV/atom
Energy/atom
-1.55618
eV/atom
Energy above Hull
0.2065
eV/atom
Uncorrected Energy
-1.5562
eV/atom
Volume/atom
24.17
ų
c/a Ratio
1.6311
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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-1026879
Reference Citation
The crystal structure and related material properties of RbMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026879, 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 6.52566168
_cell_length_b 6.38475771
_cell_length_c 10.64395490
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.28827228
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg14Cu
_chemical_formula_sum 'Rb1 Mg14 Cu1'
_cell_volume 386.78788143
_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 0.16456041 0.83227971 0.12500000 1.0
Mg Mg1 1 0.16196107 0.33098003 0.62500000 1.0
Mg Mg2 1 0.16624947 0.83312424 0.62500000 1.0
Mg Mg3 1 0.65991164 0.33940559 0.12500000 1.0
Mg Mg4 1 0.66443268 0.32908924 0.62500000 1.0
Mg Mg5 1 0.65991164 0.82050505 0.12500000 1.0
Mg Mg6 1 0.66443268 0.83534244 0.62500000 1.0
Mg Mg7 1 0.33925571 0.17880790 0.38788097 1.0
Mg Mg8 1 0.33925571 0.17880790 0.86211903 1.0
Mg Mg9 1 0.33925571 0.66044881 0.38788097 1.0
Mg Mg10 1 0.33925571 0.66044881 0.86211903 1.0
Mg Mg11 1 0.84373962 0.17187031 0.36075482 1.0
Mg Mg12 1 0.84373962 0.17187031 0.88924518 1.0
Mg Mg13 1 0.82378683 0.66189391 0.39287468 1.0
Mg Mg14 1 0.82378683 0.66189391 0.85712532 1.0
Cu Cu15 1 0.16646468 0.33323184 0.12500000 1.0
