BeCo2Si

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865901 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BeCo2Si

MP-ID

mp-865901

Elements

Sites

Density

6.8899

g/cm³

Volume

37.35

Å³

Cell a

3.7520

Cell b

3.7520

Cell c

3.7520

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 7)

2θ	d (Å)	I	hkl
29.15	3.0635	5.9	(1,1,1)
33.79	2.6531	46.8	(1,1,0)
48.53	1.8760	100.0	(2,1,1)
57.62	1.5999	2.4	(2,2,1)
60.44	1.5317	10.3	(2,2,2)
71.06	1.3265	14.8	(2,2,0)
81.05	1.1865	11.7	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.56718

eV/atom

Energy/atom

-6.42508

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4026

eV/atom

Volume/atom

9.34

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

226.523

GPa

G_VRH

132.598

GPa

Young's Modulus E

332.848

GPa

Poisson Ratio ν

0.255

Pugh Ratio K/G

1.708

Vickers Hardness Est.

15.647

GPa

Ductility

Ductile

Anisotropy

0.181

Lame λ

138.124

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1810

Homogeneous Poisson ν

0.2550

Debye Temperature

688.8

Sound Velocity

4,873.3

m/s

Homogeneity

0.2550

Related Tasks

Related computation task IDs (5)

aaachyri aaadwobb aaaegsdn aaaetsyf aaafcnep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865901

Reference Citation

The crystal structure and related material properties of BeCo2Si were obtained from the Materials Project database (MP-ID: mp-865901, 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_BeCo2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75197646
_cell_length_b   3.75197646
_cell_length_c   3.75197646
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCo2Si
_chemical_formula_sum   'Be1 Co2 Si1'
_cell_volume   37.34782525
_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  0.25000100  0.25000100  0.25000100  1.0
  Co  Co1  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.75000100  0.75000100  0.75000100  1.0

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