HfCdCu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-865164 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfCdCu2

MP-ID

mp-865164

Elements

Sites

Density

10.7924

g/cm³

Volume

64.31

Å³

Cell a

4.4972

Cell b

4.4972

Cell c

4.4972

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

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 10)

2θ	d (Å)	I	hkl
24.24	3.6719	4.8	(1,1,1)
28.06	3.1800	16.1	(1,1,0)
40.10	2.2486	100.0	(2,1,1)
47.41	1.9176	2.7	(2,2,1)
49.66	1.8360	4.6	(2,2,2)
58.01	1.5900	16.4	(2,2,0)
63.79	1.4591	1.2	(3,2,2)
65.65	1.4221	6.3	(3,2,1)
72.86	1.2982	32.5	(3,3,2)
86.58	1.1243	10.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.08947

eV/atom

Energy/atom

-4.86837

eV/atom

Energy above Hull

0.0393

eV/atom

Uncorrected Energy

-4.8684

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

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

0.6914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.748%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2450

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.178

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachwok aaadcsab aaadwmce aaaetdfo aaafcxad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865164

Reference Citation

The crystal structure and related material properties of HfCdCu2 were obtained from the Materials Project database (MP-ID: mp-865164, 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_HfCdCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49716519
_cell_length_b   4.49716519
_cell_length_c   4.49716519
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCdCu2
_chemical_formula_sum   'Hf1 Cd1 Cu2'
_cell_volume   64.31340783
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu3  1  0.25000000  0.25000000  0.25000000  1.0

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