ZrBeCd
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631509 · Space group: F-43m (#216)
Basic Information
Formula
ZrBeCd
MP-ID
mp-631509
Elements
3
Sites
3
Density
5.3154
g/cm³
Volume
66.43
ų
Cell a
4.5460
Å
Cell b
4.5460
Å
Cell c
4.5460
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.97 | 3.7118 | 100.0 | (1,1,1) |
| 27.75 | 3.2145 | 2.0 | (1,1,0) |
| 39.65 | 2.2730 | 88.2 | (2,1,1) |
| 46.87 | 1.9384 | 48.3 | (2,2,1) |
| 57.33 | 1.6073 | 14.4 | (2,2,0) |
| 63.03 | 1.4749 | 19.2 | (3,2,2) |
| 71.95 | 1.3123 | 28.5 | (3,3,2) |
| 77.08 | 1.2373 | 14.0 | (3,3,3) |
| 85.43 | 1.1365 | 9.1 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.79482
eV/atom
Energy/atom
-3.62089
eV/atom
Energy above Hull
0.9450
eV/atom
Uncorrected Energy
-3.6209
eV/atom
Volume/atom
22.14
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
64.871
GPa
GVRH
-17.503
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.648
Pugh Ratio K/G
-3.706
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
7.520
Lame λ
76.540
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.3772
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.775%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1497
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.467
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.355
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
7.5200
Homogeneous Poisson ν
0.6480
Homogeneity
0.6480
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631509
Reference Citation
The crystal structure and related material properties of ZrBeCd were obtained from the Materials Project database (MP-ID: mp-631509, 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_ZrBeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54600647
_cell_length_b 4.54600647
_cell_length_c 4.54600647
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBeCd
_chemical_formula_sum 'Zr1 Be1 Cd1'
_cell_volume 66.43166688
_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
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1.0
Be Be1 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1.0
