HoCu4Pd

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025134 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HoCu4Pd

MP-ID

mp-1025134

Elements

Sites

Density

10.2847

g/cm³

Volume

84.85

Å³

Cell a

4.9324

Cell b

4.9324

Cell c

4.9324

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 12)

2θ	d (Å)	I	hkl
22.07	4.0273	6.9	(1,1,1)
25.54	3.4877	2.8	(1,1,0)
36.43	2.4662	53.2	(2,1,1)
43.01	2.1032	100.0	(2,2,1)
45.02	2.0136	20.8	(2,2,2)
57.60	1.6003	2.0	(3,2,2)
59.24	1.5598	1.0	(3,2,1)
65.56	1.4239	19.0	(3,3,2)
70.10	1.3424	29.7	(3,3,3)
77.39	1.2331	22.3	(4,2,2)
81.66	1.1791	1.6	(4,3,2)
88.69	1.1029	8.6	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.37828

eV/atom

Energy/atom

-16.91644

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9164

eV/atom

Volume/atom

14.14

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

115.869

GPa

G_VRH

48.519

GPa

Young's Modulus E

127.729

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.388

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.002

Lame λ

83.523

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

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

1.7377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2933

smaller = more stable mixing

VEC

10.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadopen aaadwavm aaaegovz aaaepndq aaafbmjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025134

Reference Citation

The crystal structure and related material properties of HoCu4Pd were obtained from the Materials Project database (MP-ID: mp-1025134, 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_HoCu4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93239334
_cell_length_b   4.93239334
_cell_length_c   4.93239334
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoCu4Pd
_chemical_formula_sum   'Ho1 Cu4 Pd1'
_cell_volume   84.85122387
_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
  Ho  Ho0  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu1  1  0.37420409  0.37420409  0.37420409  1.0
  Cu  Cu2  1  0.87738872  0.37420409  0.37420409  1.0
  Cu  Cu3  1  0.37420409  0.87738872  0.37420409  1.0
  Cu  Cu4  1  0.37420409  0.37420409  0.87738872  1.0
  Pd  Pd5  1  0.00000000  0.00000000  0.00000000  1.0

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