Rb3Al
Traditional Materials TRAMP-ID: mp-975056 · Space group: I4/mmm (#139)
Basic Information
Formula
Rb3Al
MP-ID
mp-975056
Elements
2
Sites
4
Density
2.1372
g/cm³
Volume
220.18
ų
Cell a
7.1771
Å
Cell b
7.1771
Å
Cell c
7.1771
Å
α Angle
128.51
°
β Angle
128.51
°
γ Angle
75.81
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 15.65 | 5.6631 | 3.2 | (1,1,-1) |
| 16.23 | 5.4623 | 11.9 | (1,0,0) |
| 20.14 | 4.4091 | 3.7 | (0,0,1) |
| 25.61 | 3.4790 | 100.0 | (1,1,0) |
| 27.62 | 3.2295 | 3.5 | (2,1,-1) |
| 28.63 | 3.1177 | 37.5 | (1,-1,1) |
| 31.60 | 2.8315 | 14.4 | (2,2,-2) |
| 32.79 | 2.7312 | 2.2 | (2,0,0) |
| 33.08 | 2.7077 | 4.4 | (1,0,1) |
| 37.76 | 2.3825 | 1.5 | (2,2,-1) |
| 40.20 | 2.2430 | 2.5 | (2,1,0) |
| 40.94 | 2.2045 | 13.9 | (0,0,2) |
| 42.46 | 2.1291 | 1.1 | (3,2,-2) |
| 43.16 | 2.0961 | 23.8 | (3,1,-1) |
| 48.91 | 1.8622 | 32.7 | (2,0,1) |
| 52.01 | 1.7582 | 1.2 | (3,2,-1) |
| 52.61 | 1.7395 | 13.1 | (2,2,0) |
| 52.75 | 1.7353 | 13.0 | (3,3,-2) |
| 53.61 | 1.7096 | 1.1 | (1,0,2) |
| 59.28 | 1.5588 | 4.6 | (2,-2,2) |
| 65.63 | 1.4226 | 6.7 | (1,1,2) |
| 65.98 | 1.4158 | 1.7 | (4,4,-4) |
| 67.14 | 1.3943 | 6.3 | (1,-1,3) |
| 68.74 | 1.3656 | 5.9 | (4,0,0) |
Energy Properties
Formation Energy/atom
0.35960
eV/atom
Energy/atom
-1.31219
eV/atom
Energy above Hull
0.3596
eV/atom
Uncorrected Energy
-1.3122
eV/atom
Volume/atom
55.04
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
1.8945
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.008600
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
0.521
Family
Binary Alloy
Matrix Element
Rb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975056
Reference Citation
The crystal structure and related material properties of Rb3Al were obtained from the Materials Project database (MP-ID: mp-975056, 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_Rb3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17704812
_cell_length_b 7.17704812
_cell_length_c 7.17704812
_cell_angle_alpha 128.50621343
_cell_angle_beta 128.50621343
_cell_angle_gamma 75.80640536
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Al
_chemical_formula_sum 'Rb3 Al1'
_cell_volume 220.17825345
_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 0.75000000 0.25000000 0.50000000 1.0
Rb Rb1 1 0.25000000 0.75000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
