BeCrRu2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867837 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BeCrRu2

MP-ID

mp-867837

Elements

Sites

Density

9.2590

g/cm³

Volume

47.19

Å³

Cell a

4.0563

Cell b

4.0563

Cell c

4.0563

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
26.92	3.3120	8.9	(1,1,1)
31.18	2.8683	41.6	(1,1,0)
44.68	2.0282	100.0	(2,1,1)
52.94	1.7296	3.6	(2,2,1)
55.49	1.6560	11.1	(2,2,2)
65.03	1.4341	15.6	(2,2,0)
71.72	1.3161	1.3	(3,2,2)
73.88	1.2827	14.2	(3,2,1)
82.35	1.1710	31.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.14291

eV/atom

Energy/atom

-8.12822

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6789

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

254.421

GPa

G_VRH

103.767

GPa

Young's Modulus E

274.044

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.452

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.000

Lame λ

185.243

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.5921

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2942

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacibia aaadurzz aaaegxby aaaetsxy aaafcksl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867837

Reference Citation

The crystal structure and related material properties of BeCrRu2 were obtained from the Materials Project database (MP-ID: mp-867837, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_BeCrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05632693
_cell_length_b   4.05632693
_cell_length_c   4.05632693
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrRu2
_chemical_formula_sum   'Be1 Cr1 Ru2'
_cell_volume   47.19368126
_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  0.24999900  0.24999900  0.24999900  1.0
  Cr  Cr1  1  0.74999900  0.74999900  0.74999900  1.0
  Ru  Ru2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.50000000  0.50000000  0.50000000  1.0

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