Ho4Zn4Ir3Pd

高熵材料 HEA

MP-ID: mp-3293920 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho4Zn4Ir3Pd

MP-ID

mp-3293920

Elements

Sites

Density

11.8683

g/cm³

Volume

224.48

Å³

Cell a

4.0685

Cell b

6.8752

Cell c

8.0253

α Angle

90.13

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.02	8.0253	5.8	(0,0,1)
12.88	6.8752	5.2	(0,1,0)
16.96	5.2272	6.5	(0,1,-1)
17.00	5.2152	1.2	(0,1,1)
21.85	4.0685	1.0	(1,0,0)
22.15	4.0126	7.8	(0,0,2)
25.44	3.5014	1.1	(1,1,0)
25.68	3.4691	20.3	(0,1,-2)
25.73	3.4621	17.1	(0,1,2)
25.92	3.4376	2.3	(0,2,0)
27.79	3.2106	21.8	(1,1,-1)
27.81	3.2078	22.4	(1,1,1)
28.22	3.1626	4.6	(0,2,-1)
28.27	3.1572	2.2	(0,2,1)
33.96	2.6398	44.3	(1,1,-2)
34.00	2.6367	43.7	(1,1,2)
34.15	2.6258	28.4	(1,2,0)
34.31	2.6136	12.4	(0,2,-2)
34.39	2.6076	12.0	(0,2,2)
35.97	2.4969	98.0	(1,2,-1)
36.00	2.4950	17.2	(0,1,-3)
36.01	2.4943	100.0	(1,2,1)
36.06	2.4911	22.1	(0,1,3)
40.35	2.2352	68.7	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.81064

eV/atom

Energy/atom

-29.74450

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7445

eV/atom

Volume/atom

18.71

Å³

c/a Ratio

1.9725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

2.0612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3972

smaller = more stable mixing

VEC

10.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293920

Reference Citation

The crystal structure and related material properties of Ho4Zn4Ir3Pd were obtained from the Materials Project database (MP-ID: mp-3293920, 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_Ho4Zn4Ir3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06850922
_cell_length_b   6.87520347
_cell_length_c   8.02529286
_cell_angle_alpha   90.13355343
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4Zn4Ir3Pd
_chemical_formula_sum   'Ho4 Zn4 Ir3 Pd1'
_cell_volume   224.48150747
_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  0.46955486  0.17843402  1.0
  Ho  Ho1  1  0.75000000  0.95535948  0.31482611  1.0
  Ho  Ho2  1  0.25000000  0.53593143  0.81629468  1.0
  Ho  Ho3  1  0.25000000  0.03124256  0.69019731  1.0
  Zn  Zn4  1  0.75000000  0.85954918  0.93536205  1.0
  Zn  Zn5  1  0.75000000  0.36148496  0.56605578  1.0
  Zn  Zn6  1  0.25000000  0.14046851  0.06225720  1.0
  Zn  Zn7  1  0.25000000  0.64295318  0.43549786  1.0
  Ir  Ir8  1  0.75000000  0.24394209  0.87859196  1.0
  Ir  Ir9  1  0.75000000  0.74341700  0.61921260  1.0
  Ir  Ir10  1  0.25000000  0.75782680  0.12221289  1.0
  Pd  Pd11  1  0.25000000  0.25827195  0.38105853  1.0

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