Basic Information
Formula
Be2CuRu
MP-ID
mp-865147
Elements
3
Sites
4
Density
7.5938
g/cm³
Volume
39.94
ų
Cell a
3.8368
Å
Cell b
3.8368
Å
Cell c
3.8368
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.49 | 3.1327 | 6.6 | (1,0,0) |
| 28.49 | 3.1327 | 2.2 | (1,1,1) |
| 33.02 | 2.7130 | 100.0 | (1,1,0) |
| 47.39 | 1.9184 | 46.7 | (1,0,-1) |
| 47.39 | 1.9184 | 46.7 | (2,1,1) |
| 56.23 | 1.6360 | 1.0 | (1,1,-1) |
| 56.23 | 1.6360 | 2.1 | (2,1,0) |
| 56.23 | 1.6360 | 1.0 | (2,2,1) |
| 58.97 | 1.5664 | 18.0 | (2,0,0) |
| 58.97 | 1.5663 | 6.0 | (2,2,2) |
| 69.27 | 1.3565 | 14.3 | (2,2,0) |
| 78.90 | 1.2133 | 14.6 | (2,1,-1) |
| 78.90 | 1.2133 | 14.6 | (3,2,1) |
| 88.22 | 1.1076 | 7.5 | (2,-1,-1) |
| 88.22 | 1.1076 | 7.5 | (1,3,0) |
| 88.22 | 1.1076 | 7.5 | (3,1,0) |
| 88.22 | 1.1076 | 7.5 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.24823
eV/atom
Energy/atom
-5.46133
eV/atom
Energy above Hull
0.0008
eV/atom
Uncorrected Energy
-11.4909
eV/atom
Volume/atom
9.98
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
182.617
GPa
GVRH
96.573
GPa
Young's Modulus E
246.302
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.891
Vickers Hardness Est.
10.755
GPa
Ductility
Brittle
Anisotropy
0.029
Lame λ
118.235
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0290
Homogeneous Poisson ν
0.2750
Debye Temperature
548.9
K
Sound Velocity
3,971.0
m/s
Homogeneity
0.2750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-865147
Reference Citation
The crystal structure and related material properties of Be2CuRu were obtained from the Materials Project database (MP-ID: mp-865147, 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_Be2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83674527
_cell_length_b 3.83674527
_cell_length_c 3.83674530
_cell_angle_alpha 60.00130746
_cell_angle_beta 60.00130734
_cell_angle_gamma 60.00130722
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2CuRu
_chemical_formula_sum 'Be2 Cu1 Ru1'
_cell_volume 39.93804280
_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 0.49999892 0.49999892 0.49999890 1.0
Be Be1 1 0.00000053 0.00000053 0.00000055 1.0
Cu Cu2 1 0.25000056 0.25000057 0.25000056 1.0
Ru Ru3 1 0.74999998 0.74999998 0.74999999 1.0
