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Be8CrGaRu2

High-Entropy Materials HEA

MP-ID: mp-3342949 · Space group: P3m1 (#156)

Basic Information

Formula
Be8CrGaRu2
MP-ID
mp-3342949
Elements
4
Sites
12
Density
5.8154
g/cm³
Volume
113.06
ų
Cell a
4.3059
Å
Cell b
4.3059
Å
Cell c
7.0414
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.86 3.7290 28.0 (0,1,-1,0)
23.86 3.7290 56.0 (1,0,-1,0)
25.30 3.5207 52.1 (0,0,0,2)
27.06 3.2954 51.0 (1,-1,0,1)
27.06 3.2954 25.5 (1,0,-1,1)
35.05 2.5600 39.5 (1,0,-1,2)
41.96 2.1529 31.1 (1,-2,1,0)
41.96 2.1529 31.1 (1,1,-2,0)
41.96 2.1529 31.1 (2,-1,-1,0)
45.67 1.9864 100.0 (1,0,-1,3)
48.85 1.8645 10.7 (2,-2,0,0)
48.85 1.8645 5.3 (2,0,-2,0)
49.63 1.8367 23.9 (1,-2,1,2)
49.63 1.8367 47.8 (2,-1,-1,2)
50.65 1.8024 7.6 (0,2,-2,1)
50.65 1.8024 7.6 (2,-2,0,1)
50.65 1.8024 7.6 (2,0,-2,1)
51.94 1.7604 1.4 (0,0,0,4)
55.79 1.6477 2.3 (0,2,-2,2)
55.79 1.6477 2.3 (2,-2,0,2)
55.79 1.6477 2.3 (2,0,-2,2)
57.93 1.5919 1.6 (1,0,-1,4)
63.75 1.4599 17.2 (2,-2,0,3)
63.75 1.4599 8.6 (2,0,-2,3)
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Energy Properties

Formation Energy/atom
-0.32813
eV/atom
Energy/atom
-9.66721
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.6672
eV/atom
Volume/atom
9.42
ų
c/a Ratio
1.6353

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.2238
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.010820
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
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9831
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1734
J/mol·K
Ω Parameter
0.6583
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.335%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2325
smaller = more stable mixing
VEC
3.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.876
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3342949
Reference Citation

The crystal structure and related material properties of Be8CrGaRu2 were obtained from the Materials Project database (MP-ID: mp-3342949, 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
Raw CIF Data
# generated using pymatgen
data_Be8CrGaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30587994
_cell_length_b   4.30588127
_cell_length_c   7.04141565
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be8CrGaRu2
_chemical_formula_sum   'Be8 Cr1 Ga1 Ru2'
_cell_volume   113.06145177
_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  0.16764236  0.33528273  0.74675761  1.0
  Be  Be1  1  0.16764236  0.83235764  0.74675761  1.0
  Be  Be2  1  0.34087292  0.17043796  0.25258089  1.0
  Be  Be3  1  0.82956204  0.65912708  0.25258089  1.0
  Be  Be4  1  0.00000000  0.00000000  0.99577635  1.0
  Be  Be5  1  0.66471727  0.83235764  0.74675761  1.0
  Be  Be6  1  0.82956204  0.17043796  0.25258089  1.0
  Be  Be7  1  0.00000000  0.00000000  0.49477297  1.0
  Cr  Cr8  1  0.66666700  0.33333300  0.56353811  1.0
  Ga  Ga9  1  0.33333300  0.66666700  0.06617662  1.0
  Ru  Ru10  1  0.33333300  0.66666700  0.44647684  1.0
  Ru  Ru11  1  0.66666700  0.33333300  0.93523861  1.0
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