BaGa3Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202646 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

BaGa3Au

MP-ID

mp-3202646

Elements

Sites

Density

7.9317

g/cm³

Volume

113.78

Å³

Cell a

6.3840

Cell b

6.3840

Cell c

6.3840

α Angle

138.33

β Angle

138.33

γ Angle

60.39

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
16.06	5.5178	15.5	(1,1,-1)
21.16	4.1993	29.6	(1,0,0)
27.78	3.2109	40.4	(1,-1,0)
31.29	2.8583	100.0	(2,1,-1)
32.26	2.7752	19.6	(2,0,-1)
32.26	2.7752	58.8	(0,2,-1)
39.70	2.2705	72.7	(1,-1,1)
43.08	2.0997	5.8	(2,0,0)
43.24	2.0926	23.6	(2,2,-1)
43.24	2.0926	7.9	(2,2,-3)
45.41	1.9972	8.8	(2,-1,0)
45.71	1.9851	37.0	(3,2,-2)
49.56	1.8393	1.3	(3,3,-3)
51.40	1.7778	24.9	(3,0,-1)
51.40	1.7778	24.9	(3,0,-2)
57.39	1.6055	12.2	(2,-2,0)
57.39	1.6055	12.2	(0,0,2)
57.77	1.5960	15.3	(3,3,-2)
60.01	1.5415	1.1	(3,-1,-1)
60.01	1.5415	1.1	(1,1,1)
62.11	1.4944	7.4	(4,1,-2)
62.11	1.4944	22.3	(2,3,-1)
64.94	1.4360	5.7	(2,-2,1)
64.94	1.4360	1.9	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.55860

eV/atom

Energy/atom

-22.84118

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8412

eV/atom

Volume/atom

22.76

Å³

c/a Ratio

1.0000

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

Ga · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4921

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.481%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5238

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.600

Related Tasks

Related computation task IDs (1)

aaahafqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202646

Reference Citation

The crystal structure and related material properties of BaGa3Au were obtained from the Materials Project database (MP-ID: mp-3202646, 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_BaGa3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38401379
_cell_length_b   6.38401368
_cell_length_c   6.38401323
_cell_angle_alpha   138.33344277
_cell_angle_beta   138.33344032
_cell_angle_gamma   60.39269998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa3Au
_chemical_formula_sum   'Ba1 Ga3 Au1'
_cell_volume   113.77705255
_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  0.99539277  0.99539277  1.00000000  1.0
  Ga  Ga1  1  0.24797952  0.74797952  0.50000000  1.0
  Ga  Ga2  1  0.74797952  0.24797952  0.50000000  1.0
  Ga  Ga3  1  0.38246711  0.38246711  0.00000000  1.0
  Au  Au4  1  0.62618109  0.62618109  1.00000000  1.0

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