BaIn3Hg2Au

High-Entropy Materials HEA

MP-ID: mp-3295344 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

BaIn3Hg2Au

MP-ID

mp-3295344

Elements

Sites

Density

9.7931

g/cm³

Volume

366.23

Å³

Cell a

4.9317

Cell b

7.7492

Cell c

9.5829

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
14.70	6.0256	6.7	(0,1,1)
18.52	4.7915	7.5	(0,0,2)
20.25	4.3851	1.6	(1,0,1)
21.36	4.1606	1.8	(1,1,0)
21.81	4.0754	1.2	(0,1,2)
22.95	3.8746	2.3	(0,2,0)
23.31	3.8164	2.4	(1,1,1)
24.79	3.5921	19.5	(0,2,1)
25.93	3.4366	5.3	(1,0,2)
27.93	3.1943	1.6	(0,0,3)
28.41	3.1415	14.7	(1,1,2)
29.65	3.0128	6.3	(0,2,2)
30.26	2.9533	26.9	(0,1,3)
30.79	2.9035	100.0	(1,2,1)
33.42	2.6811	26.3	(1,0,3)
34.90	2.5710	4.2	(1,2,2)
35.43	2.5337	9.4	(1,1,3)
36.01	2.4941	1.5	(0,3,1)
36.44	2.4659	47.0	(2,0,0)
36.45	2.4647	3.0	(0,2,3)
37.54	2.3957	7.5	(0,0,4)
39.37	2.2889	5.2	(0,1,4)
39.38	2.2882	14.0	(1,3,0)
39.49	2.2822	1.2	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.43735

eV/atom

Energy/atom

-35.23106

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.2311

eV/atom

Volume/atom

26.16

Å³

c/a Ratio

1.9431

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.6956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.155%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4556

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.928

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295344

Reference Citation

The crystal structure and related material properties of BaIn3Hg2Au were obtained from the Materials Project database (MP-ID: mp-3295344, 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_BaIn3Hg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93170197
_cell_length_b   7.74918683
_cell_length_c   9.58294203
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn3Hg2Au
_chemical_formula_sum   'Ba2 In6 Hg4 Au2'
_cell_volume   366.22822851
_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
  Ba  Ba0  1  0.50000000  0.00000000  0.75494512  1.0
  Ba  Ba1  1  0.00000000  0.50000000  0.24505488  1.0
  In  In2  1  0.00000000  0.30300253  0.89183617  1.0
  In  In3  1  0.50000000  0.19699747  0.10816383  1.0
  In  In4  1  0.00000000  0.69699747  0.89183617  1.0
  In  In5  1  0.00000000  0.00000000  0.35461900  1.0
  In  In6  1  0.50000000  0.80300253  0.10816383  1.0
  In  In7  1  0.50000000  0.50000000  0.64538100  1.0
  Hg  Hg8  1  0.00000000  0.73886998  0.59245758  1.0
  Hg  Hg9  1  0.50000000  0.76113002  0.40754242  1.0
  Hg  Hg10  1  0.50000000  0.23886998  0.40754242  1.0
  Hg  Hg11  1  0.00000000  0.26113002  0.59245758  1.0
  Au  Au12  1  0.50000000  0.50000000  0.93963277  1.0
  Au  Au13  1  0.00000000  0.00000000  0.06036723  1.0

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