Be2CoNi

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867271 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Be2CoNi

MP-ID

mp-867271

Elements

Sites

Density

6.6069

g/cm³

Volume

34.09

Å³

Cell a

3.6397

Cell b

3.6397

Cell c

3.6397

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 5)

2θ	d (Å)	I	hkl
34.86	2.5737	100.0	(1,1,0)
50.13	1.8198	98.1	(2,1,1)
62.51	1.4859	21.8	(2,2,2)
73.61	1.2868	14.3	(2,2,0)
84.10	1.1510	26.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.41235

eV/atom

Energy/atom

-5.51044

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.8361

eV/atom

Volume/atom

8.52

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

194.115

GPa

G_VRH

125.949

GPa

Young's Modulus E

310.658

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.541

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.108

Lame λ

110.149

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

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

0.5913

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1628

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.179

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadotrb aaadwpqa aaaehduj aaaettfg aaafcknp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867271

Reference Citation

The crystal structure and related material properties of Be2CoNi were obtained from the Materials Project database (MP-ID: mp-867271, 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_Be2CoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63968747
_cell_length_b   3.63968747
_cell_length_c   3.63968747
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CoNi
_chemical_formula_sum   'Be2 Co1 Ni1'
_cell_volume   34.09394704
_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  -0.00000000  0.00000000  0.00000000  1.0
  Be  Be1  1  0.49999900  0.49999900  0.49999900  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni3  1  0.74999900  0.74999900  0.74999900  1.0

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