Be4ZnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203120 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Be4ZnPd

MP-ID

mp-3203120

Elements

Sites

Density

5.9238

g/cm³

Volume

58.27

Å³

Cell a

4.3517

Cell b

4.3517

Cell c

4.3517

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 17)

2θ	d (Å)	I	hkl
25.06	3.5531	100.0	(1,0,0)
25.06	3.5531	33.3	(1,1,1)
29.02	3.0771	6.8	(1,1,0)
41.50	2.1758	61.3	(1,0,-1)
41.50	2.1758	61.3	(2,1,1)
49.10	1.8556	45.8	(1,1,-1)
49.10	1.8556	45.8	(2,1,0)
51.44	1.7766	1.9	(2,0,0)
60.14	1.5386	15.0	(2,2,0)
66.19	1.4119	16.9	(2,0,-1)
66.19	1.4119	8.5	(3,2,2)
68.14	1.3761	1.7	(2,-1,1)
75.71	1.2562	22.8	(2,-1,-1)
75.71	1.2562	16.3	(3,1,0)
81.22	1.1844	1.7	(0,0,3)
81.22	1.1844	23.7	(2,2,-1)
81.22	1.1844	1.7	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.32123

eV/atom

Energy/atom

-8.52505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.5251

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.4438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2307

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.731

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Be-rich Multi-Component

Matrix Element

Be · 0.667

Related Tasks

Related computation task IDs (1)

aaahagiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203120

Reference Citation

The crystal structure and related material properties of Be4ZnPd were obtained from the Materials Project database (MP-ID: mp-3203120, 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_Be4ZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35168902
_cell_length_b   4.35168915
_cell_length_c   4.35168928
_cell_angle_alpha   60.00000650
_cell_angle_beta   60.00000551
_cell_angle_gamma   60.00000466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4ZnPd
_chemical_formula_sum   'Be4 Zn1 Pd1'
_cell_volume   58.27182934
_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  0.12582611  0.12582611  0.12582611  1.0
  Be  Be1  1  0.62252166  0.12582611  0.12582611  1.0
  Be  Be2  1  0.12582611  0.62252166  0.12582611  1.0
  Be  Be3  1  0.12582611  0.12582611  0.62252166  1.0
  Zn  Zn4  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd5  1  0.50000000  0.50000000  0.50000000  1.0

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