Be2CoPt

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867270 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Be2CoPt

MP-ID

mp-867270

Elements

Sites

Density

11.3622

g/cm³

Volume

39.76

Å³

Cell a

3.8310

Cell b

3.8310

Cell c

3.8310

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
28.54	3.1280	54.9	(1,1,1)
33.07	2.7089	100.0	(1,1,0)
47.46	1.9155	87.9	(2,1,1)
56.32	1.6335	27.0	(2,2,1)
59.06	1.5640	25.3	(2,2,2)
69.38	1.3545	14.0	(2,2,0)
76.67	1.2429	11.5	(3,2,2)
79.04	1.2115	32.2	(3,2,1)
88.39	1.1059	30.3	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.58553

eV/atom

Energy/atom

-5.75637

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9151

eV/atom

Volume/atom

9.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

207.943

GPa

G_VRH

111.666

GPa

Young's Modulus E

284.137

GPa

Poisson Ratio ν

0.272

Pugh Ratio K/G

1.862

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.036

Lame λ

133.499

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

0.3608

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2916

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.498

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciasb aaadutdi aaaehhwr aaaerzmd aaafcnhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867270

Reference Citation

The crystal structure and related material properties of Be2CoPt were obtained from the Materials Project database (MP-ID: mp-867270, 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_Be2CoPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83099706
_cell_length_b   3.83099706
_cell_length_c   3.83099706
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CoPt
_chemical_formula_sum   'Be2 Co1 Pt1'
_cell_volume   39.75762731
_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  0.50000100  0.50000100  0.50000100  1.0
  Co  Co2  1  0.25000100  0.25000100  0.25000100  1.0
  Pt  Pt3  1  0.75000000  0.75000000  0.75000000  1.0

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