Ho4Al18Ir5Pd

高熵材料 HEA

MP-ID: mp-3295566 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ho4Al18Ir5Pd

MP-ID

mp-3295566

Elements

Sites

Density

7.9752

g/cm³

Volume

460.76

Å³

Cell a

7.5105

Cell b

7.5105

Cell c

9.3918

α Angle

89.97

β Angle

89.97

γ Angle

119.57

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
9.42	9.3917	2.9	(0,0,0,1)
13.56	6.5321	14.6	(1,0,-1,0)
13.64	6.4902	8.5	(1,-1,0,0)
16.52	5.3649	16.4	(1,0,-1,1)
16.54	5.3603	8.6	(1,0,-1,-1)
16.60	5.3393	1.6	(1,-1,0,1)
18.90	4.6959	19.0	(0,0,0,2)
23.32	3.8146	1.3	(1,0,-1,2)
23.34	3.8112	1.2	(1,0,-1,-2)
23.38	3.8045	6.3	(1,-1,0,2)
23.54	3.7795	22.1	(1,1,-2,0)
23.69	3.7552	43.6	(2,-1,-1,0)
25.39	3.5075	6.8	(1,1,-2,1)
25.41	3.5049	13.2	(1,1,-2,-1)
25.54	3.4874	26.7	(2,-1,-1,1)
25.55	3.4861	13.8	(2,-1,-1,-1)
27.31	3.2661	2.4	(2,0,-2,0)
27.49	3.2451	3.8	(2,-2,0,0)
28.94	3.0857	3.8	(2,0,-2,1)
28.95	3.0840	6.8	(2,0,-2,-1)
30.34	2.9459	40.2	(1,1,-2,2)
30.37	2.9428	41.7	(1,1,-2,-2)
30.47	2.9335	82.5	(2,-1,-1,2)
30.49	2.9320	79.6	(2,-1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.93513

eV/atom

Energy/atom

-20.13014

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1301

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

1.2505

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

0.9652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

5.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.941

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295566

Reference Citation

The crystal structure and related material properties of Ho4Al18Ir5Pd were obtained from the Materials Project database (MP-ID: mp-3295566, 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_Ho4Al18Ir5Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51050099
_cell_length_b   7.51050098
_cell_length_c   9.39174663
_cell_angle_alpha   89.96905465
_cell_angle_beta   89.96905465
_cell_angle_gamma   119.57218988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4Al18Ir5Pd
_chemical_formula_sum   'Ho4 Al18 Ir5 Pd1'
_cell_volume   460.75564823
_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  0.99467493  0.67148848  0.25104010  1.0
  Ho  Ho1  1  0.00503837  0.32860440  0.74902457  1.0
  Ho  Ho2  1  0.67139560  0.99496163  0.25097543  1.0
  Ho  Ho3  1  0.32851152  0.00532507  0.74895990  1.0
  Al  Al4  1  0.12951112  0.12866491  0.25027453  1.0
  Al  Al5  1  0.87133509  0.87048888  0.74972547  1.0
  Al  Al6  1  0.00463109  0.33548138  0.07568884  1.0
  Al  Al7  1  0.00184361  0.66853700  0.92451074  1.0
  Al  Al8  1  0.99937378  0.66457107  0.57381858  1.0
  Al  Al9  1  0.33542893  0.00062622  0.42618142  1.0
  Al  Al10  1  0.00084549  0.33506571  0.42539591  1.0
  Al  Al11  1  0.66493429  0.99915451  0.57460409  1.0
  Al  Al12  1  0.66451862  0.99536891  0.92431116  1.0
  Al  Al13  1  0.33146300  0.99815639  0.07548926  1.0
  Al  Al14  1  0.33305837  0.33299071  0.54917663  1.0
  Al  Al15  1  0.66700929  0.66694163  0.45082337  1.0
  Al  Al16  1  0.66593103  0.66900400  0.05380113  1.0
  Al  Al17  1  0.33099600  0.33406897  0.94619887  1.0
  Al  Al18  1  0.34078486  0.54905479  0.25043842  1.0
  Al  Al19  1  0.66014200  0.45291700  0.74773608  1.0
  Al  Al20  1  0.54708300  0.33985800  0.25226392  1.0
  Al  Al21  1  0.45094521  0.65921514  0.74956158  1.0
  Ir  Ir22  1  0.32797684  0.67202316  0.00000000  1.0
  Ir  Ir23  1  0.32817331  0.67182669  0.50000000  1.0
  Ir  Ir24  1  0.67205462  0.32794538  0.50000000  1.0
  Ir  Ir25  1  0.99960008  0.00039992  0.00000000  1.0
  Ir  Ir26  1  0.00013965  0.99986035  0.50000000  1.0
  Pd  Pd27  1  0.67259930  0.32740070  0.00000000  1.0

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