BaInGaAu5

高熵材料 HEA

MP-ID: mp-3295609 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

BaInGaAu5

MP-ID

mp-3295609

Elements

Sites

Density

12.4030

g/cm³

Volume

699.77

Å³

Cell a

7.3268

Cell b

9.4693

Cell c

10.0861

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
14.95	5.9279	22.0	(1,0,1)
17.59	5.0431	1.4	(0,0,2)
17.65	5.0245	4.4	(1,1,1)
18.74	4.7346	14.9	(0,2,0)
19.95	4.4512	18.7	(0,1,2)
20.72	4.2859	6.9	(0,2,1)
23.38	3.8042	14.8	(1,1,2)
24.30	3.6634	1.5	(2,0,0)
25.81	3.4518	2.2	(0,2,2)
28.17	3.1683	1.5	(0,1,3)
29.23	3.0557	33.4	(1,0,3)
29.66	3.0124	1.3	(0,3,1)
30.15	2.9639	1.1	(2,0,2)
30.75	2.9080	7.8	(1,1,3)
30.86	2.8974	100.0	(2,2,0)
31.63	2.8286	44.4	(2,1,2)
32.13	2.7861	16.5	(1,3,1)
33.49	2.6756	82.6	(0,3,2)
34.95	2.5674	35.2	(1,2,3)
35.60	2.5215	27.8	(0,0,4)
35.73	2.5132	1.1	(1,3,2)
35.74	2.5123	5.6	(2,2,2)
37.53	2.3964	17.4	(2,1,3)
37.90	2.3737	1.9	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.50245

eV/atom

Energy/atom

-39.68317

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.6832

eV/atom

Volume/atom

21.87

Å³

c/a Ratio

1.3766

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.8369

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5701

smaller = more stable mixing

VEC

7.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295609

Reference Citation

The crystal structure and related material properties of BaInGaAu5 were obtained from the Materials Project database (MP-ID: mp-3295609, 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_BaInGaAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32683288
_cell_length_b   9.46927739
_cell_length_c   10.08612666
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInGaAu5
_chemical_formula_sum   'Ba4 In4 Ga4 Au20'
_cell_volume   699.77358065
_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  0.24922938  0.11484786  1.0
  Ba  Ba1  1  0.25000000  0.74922938  0.38515214  1.0
  Ba  Ba2  1  0.75000000  0.75077062  0.88515214  1.0
  Ba  Ba3  1  0.75000000  0.25077062  0.61484786  1.0
  In  In4  1  0.25000000  0.34015275  0.47348879  1.0
  In  In5  1  0.25000000  0.84015275  0.02651121  1.0
  In  In6  1  0.75000000  0.65984725  0.52651121  1.0
  In  In7  1  0.75000000  0.15984725  0.97348879  1.0
  Ga  Ga8  1  0.25000000  0.04687731  0.62630672  1.0
  Ga  Ga9  1  0.25000000  0.54687731  0.87369328  1.0
  Ga  Ga10  1  0.75000000  0.95312269  0.37369328  1.0
  Ga  Ga11  1  0.75000000  0.45312269  0.12630672  1.0
  Au  Au12  1  0.05922374  0.09005075  0.39173660  1.0
  Au  Au13  1  0.44077626  0.59005075  0.10826340  1.0
  Au  Au14  1  0.55922374  0.90994925  0.60826340  1.0
  Au  Au15  1  0.94077626  0.40994925  0.89173660  1.0
  Au  Au16  1  0.94077626  0.90994925  0.60826340  1.0
  Au  Au17  1  0.55922374  0.40994925  0.89173660  1.0
  Au  Au18  1  0.44077626  0.09005075  0.39173660  1.0
  Au  Au19  1  0.05922374  0.59005075  0.10826340  1.0
  Au  Au20  1  0.04836583  0.03876981  0.85999655  1.0
  Au  Au21  1  0.45163417  0.53876981  0.64000345  1.0
  Au  Au22  1  0.54836583  0.96123019  0.14000345  1.0
  Au  Au23  1  0.95163417  0.46123019  0.35999655  1.0
  Au  Au24  1  0.95163417  0.96123019  0.14000345  1.0
  Au  Au25  1  0.54836583  0.46123019  0.35999655  1.0
  Au  Au26  1  0.45163417  0.03876981  0.85999655  1.0
  Au  Au27  1  0.04836583  0.53876981  0.64000345  1.0
  Au  Au28  1  0.25000000  0.28317351  0.75121945  1.0
  Au  Au29  1  0.25000000  0.78317351  0.74878055  1.0
  Au  Au30  1  0.75000000  0.71682649  0.24878055  1.0
  Au  Au31  1  0.75000000  0.21682649  0.25121945  1.0

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