Ba2In5PbAu6

High-Entropy Materials HEA

MP-ID: mp-3296568 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ba2In5PbAu6

MP-ID

mp-3296568

Elements

Sites

Density

10.6869

g/cm³

Volume

347.70

Å³

Cell a

4.6897

Cell b

8.0411

Cell c

9.2203

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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
9.59	9.2203	5.9	(0,0,1)
14.62	6.0602	10.7	(0,1,1)
19.25	4.6102	10.1	(0,0,2)
21.26	4.1801	1.2	(1,0,1)
21.94	4.0511	2.6	(1,1,0)
23.99	3.7089	3.5	(1,1,1)
24.15	3.6854	15.1	(0,2,1)
29.05	3.0734	4.6	(0,0,3)
29.35	3.0431	19.1	(1,1,2)
29.48	3.0301	4.5	(0,2,2)
30.86	2.8977	100.0	(1,2,1)
31.15	2.8709	28.3	(0,1,3)
34.86	2.5738	3.3	(0,3,1)
34.90	2.5706	22.3	(1,0,3)
35.26	2.5451	12.0	(1,2,2)
36.70	2.4485	11.2	(1,1,3)
36.81	2.4417	9.7	(0,2,3)
38.39	2.3449	44.8	(2,0,0)
38.69	2.3271	22.7	(1,3,0)
39.08	2.3051	6.1	(0,0,4)
39.96	2.2564	2.6	(1,3,1)
40.72	2.2158	1.5	(0,1,4)
41.28	2.1869	1.8	(2,1,1)
41.70	2.1658	46.3	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.54645

eV/atom

Energy/atom

-38.09552

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0955

eV/atom

Volume/atom

24.84

Å³

c/a Ratio

1.9661

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

0.9422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.309%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5707

smaller = more stable mixing

VEC

6.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296568

Reference Citation

The crystal structure and related material properties of Ba2In5PbAu6 were obtained from the Materials Project database (MP-ID: mp-3296568, 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_Ba2In5PbAu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68972147
_cell_length_b   8.04114403
_cell_length_c   9.22029348
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2In5PbAu6
_chemical_formula_sum   'Ba2 In5 Pb1 Au6'
_cell_volume   347.70395921
_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
  Ba  Ba0  1  0.50000000  0.00000000  0.72933523  1.0
  Ba  Ba1  1  0.00000000  0.50000000  0.26466488  1.0
  In  In2  1  0.00000000  0.30714043  0.89000093  1.0
  In  In3  1  0.50000000  0.19304589  0.11227652  1.0
  In  In4  1  0.00000000  0.69285957  0.89000093  1.0
  In  In5  1  0.50000000  0.80695411  0.11227652  1.0
  In  In6  1  0.50000000  0.50000000  0.63529822  1.0
  Pb  Pb7  1  0.00000000  0.00000000  0.36360220  1.0
  Au  Au8  1  0.00000000  0.71969048  0.59391828  1.0
  Au  Au9  1  0.50000000  0.75786495  0.41238215  1.0
  Au  Au10  1  0.50000000  0.50000000  0.95159352  1.0
  Au  Au11  1  0.00000000  0.00000000  0.03835318  1.0
  Au  Au12  1  0.50000000  0.24213505  0.41238215  1.0
  Au  Au13  1  0.00000000  0.28030952  0.59391828  1.0

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