RbMg3
Traditional Materials TRAMP-ID: mp-975110 · Space group: P6_3/mmc (#194)
Basic Information
Formula
RbMg3
MP-ID
mp-975110
Elements
2
Sites
8
Density
1.6518
g/cm³
Volume
318.43
ų
Cell a
8.5638
Å
Cell b
8.5638
Å
Cell c
5.0137
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 20.74 | 4.2819 | 50.9 | (2,-1,-1,0) |
| 21.39 | 4.1536 | 64.5 | (1,0,-1,1) |
| 24.00 | 3.7082 | 25.4 | (2,0,-2,0) |
| 29.97 | 2.9814 | 100.0 | (2,0,-2,1) |
| 31.93 | 2.8032 | 27.6 | (3,-1,-2,0) |
| 35.82 | 2.5069 | 18.0 | (0,0,0,2) |
| 36.34 | 2.4722 | 4.6 | (3,0,-3,0) |
| 36.73 | 2.4467 | 11.3 | (3,-1,-2,1) |
| 40.69 | 2.2173 | 11.7 | (3,0,-3,1) |
| 41.75 | 2.1634 | 16.1 | (2,-1,-1,2) |
| 42.21 | 2.1410 | 13.5 | (4,-2,-2,0) |
| 43.58 | 2.0768 | 9.9 | (2,0,-2,2) |
| 44.02 | 2.0570 | 5.1 | (4,-1,-3,0) |
| 47.80 | 1.9030 | 39.2 | (4,-1,-3,1) |
| 48.73 | 1.8686 | 16.3 | (3,-1,-2,2) |
| 49.14 | 1.8541 | 3.8 | (4,0,-4,0) |
| 51.95 | 1.7602 | 3.3 | (3,0,-3,2) |
| 52.63 | 1.7390 | 3.5 | (4,0,-4,1) |
| 52.63 | 1.7390 | 1.8 | (4,-4,0,1) |
| 56.44 | 1.6304 | 4.5 | (1,0,-1,3) |
| 56.53 | 1.6280 | 11.2 | (4,-2,-2,2) |
| 56.89 | 1.6184 | 7.9 | (5,-1,-4,0) |
| 57.17 | 1.6112 | 10.7 | (5,-2,-3,1) |
| 58.00 | 1.5902 | 4.4 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
0.28266
eV/atom
Energy/atom
-1.18532
eV/atom
Energy above Hull
0.2827
eV/atom
Uncorrected Energy
-6.3404
eV/atom
Volume/atom
39.80
ų
c/a Ratio
0.5855
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.618
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975110
Reference Citation
The crystal structure and related material properties of RbMg3 were obtained from the Materials Project database (MP-ID: mp-975110, 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_RbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56378724
_cell_length_b 8.56378724
_cell_length_c 5.01369049
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999957
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg3
_chemical_formula_sum 'Rb2 Mg6'
_cell_volume 318.43433734
_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 0.66666700 0.33333300 0.25000000 1.0
Rb Rb1 1 0.33333300 0.66666700 0.75000000 1.0
Mg Mg2 1 0.12061369 0.24122837 0.25000000 1.0
Mg Mg3 1 0.75877163 0.87938631 0.25000000 1.0
Mg Mg4 1 0.12061369 0.87938631 0.25000000 1.0
Mg Mg5 1 0.87938631 0.12061369 0.75000000 1.0
Mg Mg6 1 0.24122837 0.12061369 0.75000000 1.0
Mg Mg7 1 0.87938631 0.75877163 0.75000000 1.0
