AcIn3IrPb

High-Entropy Materials HEA

MP-ID: mp-3253063 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

AcIn3IrPb

MP-ID

mp-3253063

Elements

Sites

Density

10.4847

g/cm³

Volume

307.53

Å³

Cell a

9.0646

Cell b

9.0646

Cell c

7.6540

α Angle

90.00

β Angle

90.00

γ Angle

150.73

Space Group

Cmcm

Point Group

mmm

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
10.09	8.7704	6.5	(1,-1,0)
20.25	4.3852	4.1	(2,-2,0)
23.24	3.8270	3.3	(0,0,2)
23.38	3.8050	2.7	(2,-2,1)
24.69	3.6061	10.0	(2,-1,0)
25.39	3.5076	7.7	(1,-1,2)
27.34	3.2622	8.1	(1,-2,1)
27.34	3.2622	8.1	(2,-1,1)
30.87	2.8967	100.0	(1,0,2)
31.02	2.8834	16.5	(2,-2,2)
32.14	2.7853	51.4	(3,-2,0)
32.79	2.7310	25.8	(3,-3,1)
34.16	2.6245	5.5	(2,-1,2)
34.26	2.6174	34.7	(3,-2,1)
36.68	2.4498	4.6	(1,-1,3)
38.76	2.3232	32.6	(3,-3,2)
39.33	2.2906	39.4	(1,1,0)
40.04	2.2520	7.5	(3,-2,2)
40.81	2.2112	12.1	(1,0,3)
40.92	2.2053	2.7	(2,-2,3)
41.06	2.1984	1.8	(3,-4,0)
41.06	2.1984	1.8	(4,-3,0)
41.17	2.1926	1.7	(4,-4,0)
42.91	2.1078	2.6	(4,-4,1)

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Energy Properties

Formation Energy/atom

-0.53761

eV/atom

Energy/atom

-41.37390

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.3739

eV/atom

Volume/atom

25.63

Å³

c/a Ratio

0.8444

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

8.6796

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.334%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3931

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.181

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253063

Reference Citation

The crystal structure and related material properties of AcIn3IrPb were obtained from the Materials Project database (MP-ID: mp-3253063, 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…

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Raw CIF Data

# generated using pymatgen
data_AcIn3IrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06456549
_cell_length_b   9.06456587
_cell_length_c   7.65401287
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.72561165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcIn3IrPb
_chemical_formula_sum   'Ac2 In6 Ir2 Pb2'
_cell_volume   307.52856258
_cell_formula_units_Z   2
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
  Ac  Ac0  1  0.61945890  0.38054110  0.75000000  1.0
  Ac  Ac1  1  0.38054110  0.61945890  0.25000000  1.0
  In  In2  1  0.80790011  0.19209989  0.94398246  1.0
  In  In3  1  0.19209989  0.80790011  0.05601754  1.0
  In  In4  1  0.80790011  0.19209989  0.55601754  1.0
  In  In5  1  0.19209989  0.80790011  0.44398246  1.0
  In  In6  1  0.42205729  0.57794271  0.75000000  1.0
  In  In7  1  0.57794271  0.42205729  0.25000000  1.0
  Ir  Ir8  1  0.26955104  0.73044896  0.75000000  1.0
  Ir  Ir9  1  0.73044896  0.26955104  0.25000000  1.0
  Pb  Pb10  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb11  1  0.00000000  0.00000000  0.50000000  1.0

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