BaGa2Au5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294519 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

BaGa2Au5

MP-ID

mp-3294519

Elements

Sites

Density

12.6014

g/cm³

Volume

664.99

Å³

Cell a

7.2117

Cell b

9.0741

Cell c

10.1619

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
15.06	5.8812	21.7	(1,0,1)
17.45	5.0809	1.7	(0,0,2)
17.97	4.9352	2.8	(1,1,1)
19.57	4.5371	5.6	(0,2,0)
20.03	4.4333	21.6	(0,1,2)
21.45	4.1429	5.3	(0,2,1)
23.16	3.8403	1.2	(1,2,0)
23.56	3.7767	14.3	(1,1,2)
24.69	3.6058	4.8	(2,0,0)
26.34	3.3842	4.8	(0,2,2)
28.12	3.1734	3.7	(0,1,3)
29.13	3.0659	24.6	(1,0,3)
29.15	3.0636	2.3	(1,2,2)
30.40	2.9406	4.9	(2,0,2)
30.78	2.9046	2.1	(1,1,3)
30.84	2.8990	3.6	(0,3,1)
31.70	2.8229	65.6	(2,2,0)
31.99	2.7974	87.2	(2,1,2)
32.93	2.7199	1.4	(2,2,1)
33.31	2.6898	11.4	(1,3,1)
34.51	2.5990	100.0	(0,3,2)
35.33	2.5405	34.2	(0,0,4)
35.33	2.5403	28.2	(1,2,3)
36.41	2.4676	6.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.50240

eV/atom

Energy/atom

-38.29114

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2911

eV/atom

Volume/atom

20.78

Å³

c/a Ratio

1.4091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Au · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.5716

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.350%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5678

smaller = more stable mixing

VEC

7.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.570

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Au-rich Multi-Component

Matrix Element

Au · 0.625

Related Tasks

Related computation task IDs (1)

aaahfloh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294519

Reference Citation

The crystal structure and related material properties of BaGa2Au5 were obtained from the Materials Project database (MP-ID: mp-3294519, 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_BaGa2Au5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21167159
_cell_length_b   9.07410806
_cell_length_c   10.16185295
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2Au5
_chemical_formula_sum   'Ba4 Ga8 Au20'
_cell_volume   664.98644667
_cell_formula_units_Z   4
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  0.25000000  0.25356939  0.12464166  1.0
  Ba  Ba1  1  0.25000000  0.75356939  0.37535834  1.0
  Ba  Ba2  1  0.75000000  0.74643061  0.87535834  1.0
  Ba  Ba3  1  0.75000000  0.24643061  0.62464166  1.0
  Ga  Ga4  1  0.25000000  0.05004119  0.62128716  1.0
  Ga  Ga5  1  0.25000000  0.55004119  0.87871284  1.0
  Ga  Ga6  1  0.75000000  0.94995881  0.37871284  1.0
  Ga  Ga7  1  0.75000000  0.44995881  0.12128716  1.0
  Ga  Ga8  1  0.25000000  0.35100903  0.47860504  1.0
  Ga  Ga9  1  0.25000000  0.85100903  0.02139496  1.0
  Ga  Ga10  1  0.75000000  0.64899097  0.52139496  1.0
  Ga  Ga11  1  0.75000000  0.14899097  0.97860504  1.0
  Au  Au12  1  0.05530229  0.10512042  0.39592396  1.0
  Au  Au13  1  0.44469771  0.60512042  0.10407604  1.0
  Au  Au14  1  0.55530229  0.89487958  0.60407604  1.0
  Au  Au15  1  0.94469771  0.39487958  0.89592396  1.0
  Au  Au16  1  0.94469771  0.89487958  0.60407604  1.0
  Au  Au17  1  0.55530229  0.39487958  0.89592396  1.0
  Au  Au18  1  0.44469771  0.10512042  0.39592396  1.0
  Au  Au19  1  0.05530229  0.60512042  0.10407604  1.0
  Au  Au20  1  0.04273083  0.05838032  0.86442615  1.0
  Au  Au21  1  0.45726917  0.55838032  0.63557385  1.0
  Au  Au22  1  0.54273083  0.94161968  0.13557385  1.0
  Au  Au23  1  0.95726917  0.44161968  0.36442615  1.0
  Au  Au24  1  0.95726917  0.94161968  0.13557385  1.0
  Au  Au25  1  0.54273083  0.44161968  0.36442615  1.0
  Au  Au26  1  0.45726917  0.05838032  0.86442615  1.0
  Au  Au27  1  0.04273083  0.55838032  0.63557385  1.0
  Au  Au28  1  0.25000000  0.29906215  0.73232518  1.0
  Au  Au29  1  0.25000000  0.79906215  0.76767482  1.0
  Au  Au30  1  0.75000000  0.70093785  0.26767482  1.0
  Au  Au31  1  0.75000000  0.20093785  0.23232518  1.0

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