Be3(BRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202735 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Be3(BRu)2

MP-ID

mp-3202735

Elements

Sites

Density

6.8845

g/cm³

Volume

120.99

Å³

Cell a

5.5425

Cell b

5.5425

Cell c

5.7630

α Angle

98.44

β Angle

98.44

γ Angle

43.80

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.46	5.0779	14.8	(1,1,0)
23.23	3.8292	72.2	(1,0,0)
27.29	3.2684	100.0	(0,1,-1)
27.29	3.2684	100.0	(1,0,-1)
28.87	3.0926	13.5	(1,0,1)
31.44	2.8452	58.6	(0,0,2)
33.58	2.6686	38.4	(1,1,-2)
34.23	2.6192	15.9	(2,1,0)
35.35	2.5390	92.5	(2,2,0)
35.95	2.4982	17.6	(1,2,-1)
35.95	2.4982	17.6	(2,1,-1)
38.64	2.3300	54.2	(1,1,2)
39.60	2.2759	96.5	(2,1,1)
40.62	2.2213	19.5	(1,0,2)
40.62	2.2213	19.5	(0,1,2)
43.79	2.0672	12.4	(1,-1,0)
43.88	2.0634	43.2	(2,2,-2)
44.03	2.0565	18.2	(1,2,-2)
44.03	2.0565	18.2	(2,1,-2)
46.75	1.9429	16.1	(1,-1,1)
49.30	1.8482	64.8	(2,0,-1)
50.03	1.8230	19.3	(3,2,0)
50.14	1.8193	3.1	(2,1,2)
50.34	1.8125	18.8	(2,3,-1)

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Energy Properties

Formation Energy/atom

-0.39946

eV/atom

Energy/atom

-11.62170

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6217

eV/atom

Volume/atom

8.64

Å³

c/a Ratio

1.0398

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.5831

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.849%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2788

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.072

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Be-rich Multi-Component

Matrix Element

Be · 0.429

Related Tasks

Related computation task IDs (1)

aaahafud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202735

Reference Citation

The crystal structure and related material properties of Be3(BRu)2 were obtained from the Materials Project database (MP-ID: mp-3202735, 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_Be3(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54254284
_cell_length_b   5.54254300
_cell_length_c   5.76297992
_cell_angle_alpha   98.43679866
_cell_angle_beta   98.43679594
_cell_angle_gamma   43.79653766
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3(BRu)2
_chemical_formula_sum   'Be6 B4 Ru4'
_cell_volume   120.98600792
_cell_formula_units_Z   2
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  0.07626718  0.35435457  0.81327701  1.0
  Be  Be1  1  0.64564543  0.92373282  0.68672299  1.0
  Be  Be2  1  0.92373282  0.64564543  0.18672299  1.0
  Be  Be3  1  0.35435457  0.07626718  0.31327701  1.0
  Be  Be4  1  0.84048853  0.15951147  0.75000000  1.0
  Be  Be5  1  0.15951147  0.84048853  0.25000000  1.0
  B  B6  1  0.06184410  0.74224220  0.92515218  1.0
  B  B7  1  0.25775780  0.93815590  0.57484782  1.0
  B  B8  1  0.93815590  0.25775780  0.07484782  1.0
  B  B9  1  0.74224220  0.06184410  0.42515218  1.0
  Ru  Ru10  1  0.22772738  0.54662936  0.56684942  1.0
  Ru  Ru11  1  0.45337064  0.77227262  0.93315058  1.0
  Ru  Ru12  1  0.77227262  0.45337064  0.43315058  1.0
  Ru  Ru13  1  0.54662936  0.22772738  0.06684942  1.0

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