HoCu4Au

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1024994 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HoCu4Au

MP-ID

mp-1024994

Elements

Sites

Density

11.7660

g/cm³

Volume

86.95

Å³

Cell a

4.9727

Cell b

4.9727

Cell c

4.9727

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 10)

2θ	d (Å)	I	hkl
21.89	4.0602	16.4	(1,1,1)
36.13	2.4863	66.5	(2,1,1)
42.64	2.1204	100.0	(2,2,1)
44.64	2.0301	14.4	(2,2,2)
57.09	1.6134	4.3	(3,2,2)
64.97	1.4355	24.5	(3,3,2)
69.45	1.3534	30.4	(3,3,3)
76.65	1.2432	22.1	(4,2,2)
80.86	1.1887	3.7	(4,2,1)
87.79	1.1119	11.4	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.34594

eV/atom

Energy/atom

-4.39067

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5034

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

110.424

GPa

G_VRH

33.425

GPa

Young's Modulus E

91.085

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.304

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.033

Lame λ

88.141

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

1.9166

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3782

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmimg aaadrmpt aaaegwem aaaeuwrq aaafiifu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024994

Reference Citation

The crystal structure and related material properties of HoCu4Au were obtained from the Materials Project database (MP-ID: mp-1024994, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HoCu4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97268859
_cell_length_b   4.97268859
_cell_length_c   4.97268859
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoCu4Au
_chemical_formula_sum   'Ho1 Cu4 Au1'
_cell_volume   86.94783840
_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  0.37421529  0.37421529  0.37421529  1.0
  Cu  Cu2  1  0.87735713  0.37421529  0.37421529  1.0
  Cu  Cu3  1  0.37421529  0.87735713  0.37421529  1.0
  Cu  Cu4  1  0.37421529  0.37421529  0.87735713  1.0
  Au  Au5  1  -0.00000000  0.00000000  0.00000000  1.0

Get direct link