Be2Ru
Traditional Materials TRAMP-ID: mp-1103315 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Be2Ru
MP-ID
mp-1103315
Elements
2
Sites
12
Density
6.9330
g/cm³
Volume
114.10
ų
Cell a
4.3300
Å
Cell b
4.3300
Å
Cell c
7.0268
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
Yes
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 |
|---|---|---|---|
| 23.73 | 3.7500 | 93.0 | (1,0,-1,0) |
| 23.73 | 3.7499 | 46.5 | (1,-1,0,0) |
| 25.35 | 3.5134 | 81.1 | (0,0,0,2) |
| 26.95 | 3.3083 | 14.7 | (0,1,-1,1) |
| 26.95 | 3.3083 | 44.2 | (1,0,-1,1) |
| 26.95 | 3.3083 | 29.5 | (1,-1,0,1) |
| 35.00 | 2.5639 | 28.6 | (1,0,-1,2) |
| 35.00 | 2.5639 | 9.5 | (0,1,-1,-2) |
| 35.00 | 2.5639 | 9.5 | (1,-1,0,-2) |
| 35.00 | 2.5639 | 9.5 | (1,-1,0,2) |
| 41.72 | 2.1650 | 50.0 | (1,1,-2,0) |
| 41.72 | 2.1650 | 100.0 | (2,-1,-1,0) |
| 45.67 | 1.9866 | 25.8 | (0,1,-1,3) |
| 45.67 | 1.9866 | 77.5 | (1,0,-1,3) |
| 45.67 | 1.9866 | 25.8 | (1,-1,0,-3) |
| 45.67 | 1.9866 | 25.8 | (1,-1,0,3) |
| 48.56 | 1.8750 | 16.9 | (2,0,-2,0) |
| 48.56 | 1.8750 | 8.4 | (2,-2,0,0) |
| 49.45 | 1.8432 | 17.9 | (1,1,-2,2) |
| 49.45 | 1.8432 | 17.9 | (1,1,-2,-2) |
| 49.45 | 1.8432 | 17.9 | (1,-2,1,-2) |
| 49.45 | 1.8432 | 53.7 | (2,-1,-1,2) |
| 50.37 | 1.8116 | 18.3 | (2,0,-2,1) |
| 50.37 | 1.8116 | 4.6 | (2,-2,0,-1) |
Energy Properties
Formation Energy/atom
-0.33209
eV/atom
Energy/atom
-5.91650
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.7082
eV/atom
Volume/atom
9.51
ų
c/a Ratio
1.6228
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
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
Be · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Be · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103315
Reference Citation
The crystal structure and related material properties of Be2Ru were obtained from the Materials Project database (MP-ID: mp-1103315, 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_Be2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33004310
_cell_length_b 4.33004310
_cell_length_c 7.02681755
_cell_angle_alpha 89.99998776
_cell_angle_beta 90.00000400
_cell_angle_gamma 119.99933481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Ru
_chemical_formula_sum 'Be8 Ru4'
_cell_volume 114.09763941
_cell_formula_units_Z 4
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 0.00000000 0.00000000 0.50000000 1.0
Be Be1 1 0.00000000 0.00000000 -0.00000000 1.0
Be Be2 1 0.16925467 0.33850487 0.74997828 1.0
Be Be3 1 0.16925904 0.83074096 0.74997875 1.0
Be Be4 1 0.66149513 0.83074533 0.74997928 1.0
Be Be5 1 0.83074533 0.66149513 0.25002172 1.0
Be Be6 1 0.83074096 0.16925904 0.25002125 1.0
Be Be7 1 0.33850487 0.16925467 0.25002072 1.0
Ru Ru8 1 0.66666724 0.33333276 0.56174119 1.0
Ru Ru9 1 0.33333276 0.66666724 0.43825881 1.0
Ru Ru10 1 0.33333282 0.66666718 0.06177496 1.0
Ru Ru11 1 0.66666718 0.33333282 0.93822504 1.0
