Ho2CuPd

高熵材料 HEA 传统材料 TRA

MP-ID: mp-983410 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ho2CuPd

MP-ID

mp-983410

Elements

Sites

Density

10.1270

g/cm³

Volume

81.96

Å³

Cell a

4.8765

Cell b

4.8765

Cell c

4.8765

α Angle

59.98

β Angle

59.98

γ Angle

59.98

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 17)

2θ	d (Å)	I	hkl
22.33	3.9806	2.3	(1,0,0)
25.84	3.4476	21.2	(1,1,0)
36.86	2.4382	100.0	(2,1,1)
36.88	2.4375	99.9	(1,0,-1)
45.56	1.9911	1.6	(2,2,2)
45.58	1.9903	4.9	(2,0,0)
53.13	1.7238	34.7	(2,2,0)
59.99	1.5420	4.5	(3,2,1)
60.01	1.5416	4.5	(2,1,-1)
66.40	1.4079	17.5	(3,3,2)
66.43	1.4074	35.0	(3,1,0)
66.43	1.4073	17.5	(2,-1,-1)
78.45	1.2191	10.9	(4,2,2)
78.48	1.2187	10.9	(2,0,-2)
84.26	1.1492	1.9	(3,3,0)
84.28	1.1491	1.9	(3,0,-1)
89.99	1.0903	16.0	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.60226

eV/atom

Energy/atom

-25.49475

eV/atom

Energy above Hull

0.0228

eV/atom

Uncorrected Energy

-25.4948

eV/atom

Volume/atom

20.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.500

Element Family

Lanthanide

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

4.1085

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.975%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4235

smaller = more stable mixing

VEC

10.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnutg aaadwkpl aaaeheag aaaetirs aaafsnra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983410

Reference Citation

The crystal structure and related material properties of Ho2CuPd were obtained from the Materials Project database (MP-ID: mp-983410, 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_Ho2CuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87645538
_cell_length_b   4.87645538
_cell_length_c   4.87645538
_cell_angle_alpha   59.97891141
_cell_angle_beta   59.97891141
_cell_angle_gamma   59.97891141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2CuPd
_chemical_formula_sum   'Ho2 Cu1 Pd1'
_cell_volume   81.95775236
_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  0.99996313  0.99996313  0.99996313  1.0
  Ho  Ho1  1  0.50004000  0.50004000  0.50004000  1.0
  Cu  Cu2  1  0.24998946  0.24998946  0.24998946  1.0
  Pd  Pd3  1  0.75000741  0.75000741  0.75000741  1.0

Get direct link