Be17Ru3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30443 · Space group: Im-3 (#204)
Basic Information
Formula
Be17Ru3
MP-ID
mp-30443
Elements
2
Sites
80
Density
4.2347
g/cm³
Volume
715.89
ų
Cell a
9.7609
Å
Cell b
9.7609
Å
Cell c
9.7609
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.10 | 7.9697 | 5.6 | (1,0,-1) |
| 15.73 | 5.6355 | 18.6 | (1,1,-1) |
| 19.29 | 4.6013 | 7.8 | (2,-1,-1) |
| 22.31 | 3.9849 | 8.9 | (0,2,-2) |
| 22.31 | 3.9849 | 44.7 | (2,0,0) |
| 24.98 | 3.5642 | 62.1 | (2,1,-2) |
| 24.98 | 3.5642 | 62.1 | (2,-1,1) |
| 27.41 | 3.2536 | 31.4 | (1,1,-3) |
| 27.41 | 3.2536 | 31.4 | (1,1,1) |
| 29.66 | 3.0123 | 3.2 | (1,2,-3) |
| 29.66 | 3.0123 | 100.0 | (3,0,-2) |
| 31.76 | 2.8177 | 19.0 | (2,2,-2) |
| 33.74 | 2.6566 | 2.1 | (3,1,-2) |
| 33.74 | 2.6566 | 10.6 | (3,-2,1) |
| 35.62 | 2.5203 | 14.9 | (3,1,-3) |
| 37.43 | 2.4030 | 10.7 | (4,-1,-2) |
| 39.16 | 2.3007 | 2.3 | (2,2,-4) |
| 40.82 | 2.2104 | 7.1 | (3,2,-3) |
| 40.82 | 2.2104 | 6.0 | (1,0,3) |
| 44.00 | 2.0578 | 15.2 | (3,2,-4) |
| 44.00 | 2.0578 | 3.0 | (3,-4,-1) |
| 47.01 | 1.9329 | 39.2 | (4,1,-4) |
| 47.01 | 1.9329 | 67.0 | (2,2,1) |
| 48.46 | 1.8785 | 15.3 | (3,3,-3) |
Energy Properties
Formation Energy/atom
-0.27795
eV/atom
Energy/atom
-4.84761
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.8476
eV/atom
Volume/atom
8.95
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5977
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000830
μB/ų
Elastic Properties
KVRH
151.947
GPa
GVRH
117.848
GPa
Young's Modulus E
280.918
GPa
Poisson Ratio ν
0.192
Pugh Ratio K/G
1.289
Vickers Hardness Est.
21.189
GPa
Ductility
Ductile
Anisotropy
0.000
Lame λ
73.382
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.850
Element Family
N/A
Solute Fraction
0.150
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.706
Family
Binary Alloy
Matrix Element
Be · 0.850
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0000
Homogeneous Poisson ν
0.1920
Debye Temperature
834.2
K
Sound Velocity
5,818.8
m/s
Homogeneity
0.1920
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30443
Reference Citation
The crystal structure and related material properties of Be17Ru3 were obtained from the Materials Project database (MP-ID: mp-30443, 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
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}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_Be17Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76088474
_cell_length_b 9.76088556
_cell_length_c 9.76088582
_cell_angle_alpha 109.47123028
_cell_angle_beta 109.47122085
_cell_angle_gamma 109.47121162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be17Ru3
_chemical_formula_sum 'Be68 Ru12'
_cell_volume 715.88908738
_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 0.40266318 0.40266318 1.0
Be Be1 1 0.59733682 0.59733682 0.00000000 1.0
Be Be2 1 0.59733682 0.00000000 0.59733682 1.0
Be Be3 1 0.40266318 0.40266318 -0.00000000 1.0
Be Be4 1 0.40266318 -0.00000000 0.40266318 1.0
Be Be5 1 -0.00000000 0.59733682 0.59733682 1.0
Be Be6 1 0.50000000 0.69365853 0.19365853 1.0
Be Be7 1 0.30634147 0.80634147 0.50000000 1.0
Be Be8 1 0.80634147 0.50000000 0.30634147 1.0
Be Be9 1 0.69365853 0.19365853 0.50000000 1.0
Be Be10 1 0.19365853 0.50000000 0.69365853 1.0
Be Be11 1 0.50000000 0.30634147 0.80634147 1.0
Be Be12 1 0.33111309 0.33111309 0.33111209 1.0
Be Be13 1 0.00000000 0.66888691 -0.00000000 1.0
Be Be14 1 -0.00000000 -0.00000000 0.66888791 1.0
Be Be15 1 0.66888691 0.00000000 0.00000000 1.0
Be Be16 1 0.66888691 0.66888691 0.66888791 1.0
Be Be17 1 -0.00000000 0.33111309 0.00000000 1.0
Be Be18 1 0.00000000 0.00000000 0.33111209 1.0
Be Be19 1 0.33111309 -0.00000000 -0.00000000 1.0
Be Be20 1 0.32381643 0.09337525 0.23044218 1.0
Be Be21 1 0.09337525 0.76955782 0.86293208 1.0
Be Be22 1 0.23044218 0.13706692 0.90662475 1.0
Be Be23 1 0.90662475 0.76955782 0.67618357 1.0
Be Be24 1 0.76955782 0.86293308 0.09337525 1.0
Be Be25 1 0.90662475 0.23044218 0.13706692 1.0
Be Be26 1 0.76955782 0.67618357 0.90662475 1.0
Be Be27 1 0.23044218 0.32381643 0.09337525 1.0
Be Be28 1 0.09337525 0.23044218 0.32381643 1.0
Be Be29 1 0.86293308 0.09337525 0.76955782 1.0
Be Be30 1 0.13706692 0.90662475 0.23044218 1.0
Be Be31 1 0.67618357 0.90662475 0.76955782 1.0
Be Be32 1 0.75310759 0.34835092 0.40475666 1.0
Be Be33 1 0.34835092 0.59524334 0.94359426 1.0
Be Be34 1 0.40475666 0.05640574 0.65164908 1.0
Be Be35 1 0.65164908 0.59524334 0.24689241 1.0
Be Be36 1 0.59524334 0.94359426 0.34835092 1.0
Be Be37 1 0.65164908 0.40475666 0.05640574 1.0
Be Be38 1 0.59524334 0.24689241 0.65164908 1.0
Be Be39 1 0.40475666 0.75310759 0.34835092 1.0
Be Be40 1 0.34835092 0.40475666 0.75310759 1.0
Be Be41 1 0.94359426 0.34835092 0.59524334 1.0
Be Be42 1 0.05640574 0.65164908 0.40475666 1.0
Be Be43 1 0.24689241 0.65164908 0.59524334 1.0
Be Be44 1 0.45548778 0.54274199 0.31561622 1.0
Be Be45 1 0.13987056 0.68438378 0.22712578 1.0
Be Be46 1 0.91274679 0.77287422 0.45725801 1.0
Be Be47 1 0.86012944 0.08725421 0.54451222 1.0
Be Be48 1 0.68438378 0.22712578 0.13987156 1.0
Be Be49 1 0.45725801 0.91274579 0.77287422 1.0
Be Be50 1 0.08725321 0.54451222 0.86012844 1.0
Be Be51 1 0.31561622 0.45548778 0.54274199 1.0
Be Be52 1 0.54274199 0.31561622 0.45548778 1.0
Be Be53 1 0.22712578 0.13987056 0.68438378 1.0
Be Be54 1 0.77287422 0.45725801 0.91274679 1.0
Be Be55 1 0.54451222 0.86012944 0.08725321 1.0
Be Be56 1 0.54451222 0.45725801 0.68438378 1.0
Be Be57 1 0.86012944 0.31561622 0.77287422 1.0
Be Be58 1 0.08725321 0.22712578 0.54274199 1.0
Be Be59 1 0.13987056 0.91274579 0.45548778 1.0
Be Be60 1 0.31561622 0.77287422 0.86012844 1.0
Be Be61 1 0.54274199 0.08725421 0.22712578 1.0
Be Be62 1 0.91274679 0.45548778 0.13987156 1.0
Be Be63 1 0.68438378 0.54451222 0.45725801 1.0
Be Be64 1 0.45725801 0.68438378 0.54451222 1.0
Be Be65 1 0.77287422 0.86012944 0.31561622 1.0
Be Be66 1 0.22712578 0.54274199 0.08725321 1.0
Be Be67 1 0.45548778 0.13987056 0.91274679 1.0
Ru Ru68 1 0.49002108 0.30160714 0.18841294 1.0
Ru Ru69 1 0.30160714 0.81158706 0.11319421 1.0
Ru Ru70 1 0.18841294 0.88680579 0.69839286 1.0
Ru Ru71 1 0.69839286 0.81158706 0.50997892 1.0
Ru Ru72 1 0.81158706 0.11319421 0.30160714 1.0
Ru Ru73 1 0.69839286 0.18841294 0.88680579 1.0
Ru Ru74 1 0.81158706 0.50997892 0.69839286 1.0
Ru Ru75 1 0.18841294 0.49002108 0.30160714 1.0
Ru Ru76 1 0.30160714 0.18841294 0.49002108 1.0
Ru Ru77 1 0.11319421 0.30160714 0.81158706 1.0
Ru Ru78 1 0.88680579 0.69839286 0.18841294 1.0
Ru Ru79 1 0.50997892 0.69839286 0.81158706 1.0
