RbMg3
传统材料 TRAMP-ID: mp-1016226 · Space group: Pmm2 (#25)
Basic Information
Formula
RbMg3
MP-ID
mp-1016226
Elements
2
Sites
4
Density
1.8968
g/cm³
Volume
138.66
ų
Cell a
3.3325
Å
Cell b
5.2198
Å
Cell c
7.9711
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 11.10 | 7.9711 | 22.4 | (0,0,1) |
| 16.99 | 5.2198 | 29.9 | (0,1,0) |
| 20.34 | 4.3668 | 83.0 | (0,1,1) |
| 22.31 | 3.9855 | 34.6 | (0,0,2) |
| 26.75 | 3.3325 | 10.4 | (1,0,0) |
| 28.17 | 3.1677 | 91.8 | (0,1,2) |
| 29.04 | 3.0746 | 57.8 | (1,0,1) |
| 31.86 | 2.8089 | 13.1 | (1,1,0) |
| 33.73 | 2.6570 | 19.5 | (0,0,3) |
| 33.84 | 2.6492 | 100.0 | (1,1,1) |
| 34.36 | 2.6099 | 38.9 | (0,2,0) |
| 35.10 | 2.5565 | 19.3 | (1,0,2) |
| 36.22 | 2.4803 | 3.2 | (0,2,1) |
| 38.00 | 2.3679 | 1.2 | (0,1,3) |
| 39.24 | 2.2960 | 18.1 | (1,1,2) |
| 41.35 | 2.1834 | 13.3 | (0,2,2) |
| 43.56 | 2.0775 | 18.1 | (1,0,3) |
| 44.07 | 2.0548 | 5.2 | (1,2,0) |
| 45.52 | 1.9928 | 5.6 | (0,0,4) |
| 45.59 | 1.9897 | 32.3 | (1,2,1) |
| 47.08 | 1.9302 | 28.5 | (1,1,3) |
| 48.92 | 1.8619 | 13.2 | (0,2,3) |
| 48.92 | 1.8617 | 17.3 | (0,1,4) |
| 49.94 | 1.8263 | 13.8 | (1,2,2) |
Energy Properties
Formation Energy/atom
0.25873
eV/atom
Energy/atom
-1.20926
eV/atom
Energy above Hull
0.2587
eV/atom
Uncorrected Energy
-1.2093
eV/atom
Volume/atom
34.66
ų
c/a Ratio
2.3919
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016226
Reference Citation
The crystal structure and related material properties of RbMg3 were obtained from the Materials Project database (MP-ID: mp-1016226, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_RbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33247500
_cell_length_b 5.21982200
_cell_length_c 7.97105000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg3
_chemical_formula_sum 'Rb1 Mg3'
_cell_volume 138.65582744
_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 0.00000000 0.00000000 0.13337900 1.0
Mg Mg1 1 0.50000000 0.00000000 0.65306200 1.0
Mg Mg2 1 0.50000000 0.50000000 0.43987300 1.0
Mg Mg3 1 0.00000000 0.50000000 0.77368600 1.0
