Ho9Er(IrPb3)2

High-Entropy Materials HEA

MP-ID: mp-3294058 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ho9Er(IrPb3)2

MP-ID

mp-3294058

Elements

Sites

Density

11.1957

g/cm³

Volume

486.38

Å³

Cell a

9.0964

Cell b

9.0964

Cell c

6.7882

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.23	7.8781	2.7	(1,-1,0,0)
11.23	7.8768	5.2	(1,0,-1,0)
19.52	4.5482	3.3	(2,-1,-1,0)
19.52	4.5474	1.6	(1,1,-2,0)
22.57	3.9391	3.9	(2,-2,0,0)
22.58	3.9384	7.7	(2,0,-2,0)
23.55	3.7785	3.8	(2,-1,-1,1)
23.55	3.7780	1.9	(1,1,-2,1)
26.26	3.3941	18.6	(0,0,0,2)
30.01	2.9776	1.7	(2,-3,1,0)
30.01	2.9776	1.7	(3,-2,-1,0)
30.01	2.9774	3.5	(3,-1,-2,0)
30.02	2.9770	3.6	(2,1,-3,0)
32.85	2.7268	47.6	(3,-2,-1,1)
32.85	2.7266	47.3	(3,-1,-2,1)
32.85	2.7264	47.5	(2,1,-3,1)
32.93	2.7202	100.0	(2,-1,-1,2)
32.93	2.7200	50.1	(1,1,-2,2)
34.14	2.6260	21.5	(3,-3,0,0)
34.15	2.6256	42.5	(3,0,-3,0)
34.89	2.5713	1.6	(2,-2,0,2)
34.90	2.5711	3.2	(2,0,-2,2)
39.63	2.2741	4.6	(4,-2,-2,0)
39.64	2.2737	2.3	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.77529

eV/atom

Energy/atom

-43.68012

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.6801

eV/atom

Volume/atom

27.02

Å³

c/a Ratio

0.7463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

4.8224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5313

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.835

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294058

Reference Citation

The crystal structure and related material properties of Ho9Er(IrPb3)2 were obtained from the Materials Project database (MP-ID: mp-3294058, 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_Ho9Er(IrPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09636368
_cell_length_b   9.09636475
_cell_length_c   6.78820601
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01093743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho9Er(IrPb3)2
_chemical_formula_sum   'Ho9 Er1 Ir2 Pb6'
_cell_volume   486.37747289
_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  0.99987672  0.76360569  0.75000000  1.0
  Ho  Ho1  1  0.23638189  0.99999824  0.25000000  1.0
  Ho  Ho2  1  0.76360569  0.99987672  0.75000000  1.0
  Ho  Ho3  1  0.33326606  0.66657713  0.50006568  1.0
  Ho  Ho4  1  0.99999824  0.23638189  0.25000000  1.0
  Ho  Ho5  1  0.66657713  0.33326606  0.50006568  1.0
  Ho  Ho6  1  0.76395346  0.76395346  0.25000000  1.0
  Ho  Ho7  1  0.33326606  0.66657713  0.99993432  1.0
  Ho  Ho8  1  0.66657713  0.33326606  0.99993432  1.0
  Er  Er9  1  0.23608675  0.23608675  0.75000000  1.0
  Ir  Ir10  1  0.00057476  0.00057476  0.99941986  1.0
  Ir  Ir11  1  0.00057476  0.00057476  0.50058014  1.0
  Pb  Pb12  1  0.40593821  0.40593821  0.25000000  1.0
  Pb  Pb13  1  0.00024051  0.40561401  0.75000000  1.0
  Pb  Pb14  1  0.99997203  0.59403736  0.25000000  1.0
  Pb  Pb15  1  0.59403736  0.99997203  0.25000000  1.0
  Pb  Pb16  1  0.40561401  0.00024051  0.75000000  1.0
  Pb  Pb17  1  0.59345923  0.59345923  0.75000000  1.0

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