Basic Information
Formula
Be2Al2Ru3
MP-ID
mp-3200798
Elements
3
Sites
7
Density
7.6474
g/cm³
Volume
81.47
ų
Cell a
8.8510
Å
Cell b
8.8510
Å
Cell c
3.0255
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
159.90
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 20.38 | 4.3576 | 1.1 | (2,-2,0) |
| 29.36 | 3.0423 | 48.1 | (1,0,0) |
| 29.52 | 3.0255 | 63.7 | (0,0,1) |
| 30.78 | 2.9051 | 58.7 | (3,-3,0) |
| 31.30 | 2.8582 | 2.1 | (1,-1,1) |
| 32.83 | 2.7280 | 15.7 | (2,-1,0) |
| 36.14 | 2.4852 | 2.9 | (2,-2,1) |
| 38.95 | 2.3123 | 77.1 | (3,-2,0) |
| 41.44 | 2.1788 | 3.8 | (4,-4,0) |
| 42.12 | 2.1453 | 100.0 | (1,0,1) |
| 43.17 | 2.0955 | 97.0 | (3,-3,1) |
| 44.73 | 2.0260 | 7.4 | (1,-2,1) |
| 44.73 | 2.0260 | 7.4 | (2,-1,1) |
| 46.86 | 1.9388 | 12.9 | (3,-4,0) |
| 46.86 | 1.9388 | 12.9 | (4,-3,0) |
| 49.62 | 1.8372 | 44.5 | (3,-2,1) |
| 52.50 | 1.7430 | 2.5 | (5,-5,0) |
| 56.04 | 1.6410 | 1.2 | (4,-5,0) |
| 56.04 | 1.6410 | 1.2 | (5,-4,0) |
| 56.36 | 1.6324 | 2.4 | (3,-4,1) |
| 56.36 | 1.6324 | 2.4 | (4,-3,1) |
| 59.87 | 1.5449 | 19.8 | (1,1,0) |
| 61.28 | 1.5127 | 18.4 | (0,0,2) |
| 61.39 | 1.5103 | 1.1 | (5,-5,1) |
Energy Properties
Formation Energy/atom
-0.62039
eV/atom
Energy/atom
-14.67950
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6795
eV/atom
Volume/atom
11.64
ų
c/a Ratio
0.3418
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3200798
Reference Citation
The crystal structure and related material properties of Be2Al2Ru3 were obtained from the Materials Project database (MP-ID: mp-3200798, 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_Be2Al2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85101672
_cell_length_b 8.85101731
_cell_length_c 3.02547819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.89581992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Al2Ru3
_chemical_formula_sum 'Be2 Al2 Ru3'
_cell_volume 81.46959365
_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
Be Be0 1 0.28526874 0.71473126 0.50000000 1.0
Be Be1 1 0.71473126 0.28526874 0.50000000 1.0
Al Al2 1 0.42074105 0.57925895 0.50000000 1.0
Al Al3 1 0.57925895 0.42074105 0.50000000 1.0
Ru Ru4 1 0.17374344 0.82625656 0.00000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.82625656 0.17374344 0.00000000 1.0
