Rb3Mg
Traditional Materials TRAMP-ID: mp-974981 · Space group: Imm2 (#44)
Basic Information
Formula
Rb3Mg
MP-ID
mp-974981
Elements
2
Sites
4
Density
1.7126
g/cm³
Volume
272.17
ų
Cell a
8.5526
Å
Cell b
8.5526
Å
Cell c
8.5526
Å
α Angle
145.76
°
β Angle
128.57
°
γ Angle
63.25
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 12.15 | 7.2825 | 2.5 | (1,1,-1) |
| 18.65 | 4.7588 | 15.9 | (1,0,-1) |
| 21.32 | 4.1669 | 6.1 | (1,-1,0) |
| 21.88 | 4.0630 | 33.6 | (1,2,-2) |
| 23.98 | 3.7112 | 28.7 | (1,-1,1) |
| 24.45 | 3.6413 | 15.3 | (2,2,-2) |
| 24.61 | 3.6167 | 100.0 | (2,0,-1) |
| 25.49 | 3.4950 | 2.6 | (2,1,-2) |
| 26.96 | 3.3066 | 4.9 | (0,2,-2) |
| 30.55 | 2.9265 | 10.6 | (2,-1,0) |
| 32.66 | 2.7419 | 1.1 | (3,1,-2) |
| 33.03 | 2.7117 | 3.8 | (2,3,-3) |
| 34.51 | 2.5992 | 10.7 | (1,3,-3) |
| 35.28 | 2.5443 | 2.0 | (3,0,-1) |
| 35.61 | 2.5215 | 14.6 | (3,2,-3) |
| 35.66 | 2.5176 | 11.4 | (1,-1,-1) |
| 37.03 | 2.4275 | 1.5 | (3,3,-3) |
| 40.63 | 2.2206 | 3.8 | (2,-2,1) |
| 40.94 | 2.2044 | 6.9 | (0,3,-3) |
| 42.23 | 2.1401 | 11.7 | (3,0,-2) |
| 42.56 | 2.1240 | 17.3 | (1,-3,2) |
| 43.13 | 2.0975 | 4.2 | (4,2,-3) |
| 43.39 | 2.0856 | 17.3 | (4,1,-2) |
| 43.43 | 2.0834 | 11.4 | (2,-2,0) |
Energy Properties
Formation Energy/atom
0.17761
eV/atom
Energy/atom
-0.96541
eV/atom
Energy above Hull
0.1776
eV/atom
Uncorrected Energy
-0.9654
eV/atom
Volume/atom
68.04
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rb · 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
0.603
Family
Binary Alloy
Matrix Element
Rb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974981
Reference Citation
The crystal structure and related material properties of Rb3Mg were obtained from the Materials Project database (MP-ID: mp-974981, 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_Rb3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55258981
_cell_length_b 8.55258981
_cell_length_c 8.55258981
_cell_angle_alpha 145.76094741
_cell_angle_beta 128.56540041
_cell_angle_gamma 63.24959141
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Mg
_chemical_formula_sum 'Rb3 Mg1'
_cell_volume 272.17368824
_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 0.75948400 0.70863300 0.05085100 1.0
Rb Rb1 1 0.09038300 0.50000000 0.59038300 1.0
Rb Rb2 1 0.34221900 0.29136700 0.05085100 1.0
Mg Mg3 1 0.64124400 0.00000000 0.64124400 1.0
