Be2CuPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865869 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Be2CuPt

MP-ID

mp-865869

Elements

Sites

Density

10.8727

g/cm³

Volume

42.25

Å³

Cell a

3.9095

Cell b

3.9095

Cell c

3.9095

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
27.95	3.1921	46.2	(1,1,1)
32.39	2.7644	100.0	(1,1,0)
46.46	1.9548	88.4	(2,1,1)
55.09	1.6670	23.0	(2,2,1)
57.77	1.5961	25.7	(2,2,2)
67.80	1.3822	14.1	(2,2,0)
74.86	1.2684	9.9	(3,2,2)
77.16	1.2363	32.5	(3,2,1)
86.17	1.1286	30.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.45964

eV/atom

Energy/atom

-4.87193

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2493

eV/atom

Volume/atom

10.56

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

173.915

GPa

G_VRH

70.542

GPa

Young's Modulus E

186.421

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.465

Vickers Hardness Est.

5.392

GPa

Ductility

Brittle

Anisotropy

1.022

Lame λ

126.887

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.4326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2927

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.569

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0220

Homogeneous Poisson ν

0.3210

Debye Temperature

387.0

Sound Velocity

2,852.9

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (5)

aaachyoj aaadwmch aaaegwdc aaaetrzi aaafisod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865869

Reference Citation

The crystal structure and related material properties of Be2CuPt were obtained from the Materials Project database (MP-ID: mp-865869, 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_Be2CuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90949949
_cell_length_b   3.90949949
_cell_length_c   3.90949949
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CuPt
_chemical_formula_sum   'Be2 Cu1 Pt1'
_cell_volume   42.25211804
_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  0.50000100  0.50000100  0.50000100  1.0
  Be  Be1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Pt  Pt3  1  0.74999900  0.74999900  0.74999900  1.0

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