BaBiAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31140 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaBiAu

MP-ID

mp-31140

Elements

Sites

Density

9.0012

g/cm³

Volume

200.45

Å³

Cell a

5.7502

Cell b

5.7502

Cell c

7.0002

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
21.90	4.0578	6.5	(1,0,-1,1)
25.45	3.5001	3.8	(0,0,0,2)
31.11	2.8751	100.0	(2,-1,-1,0)
31.24	2.8635	92.7	(1,0,-1,2)
38.37	2.3459	1.7	(2,0,-2,1)
40.61	2.2217	6.6	(2,-1,-1,2)
42.80	2.1129	1.3	(1,0,-1,3)
44.66	2.0289	35.2	(2,0,-2,2)
50.19	1.8176	1.7	(3,-1,-2,1)
52.27	1.7501	7.9	(0,0,0,4)
55.35	1.6599	20.1	(3,0,-3,0)
55.43	1.6577	37.5	(3,-1,-2,2)
61.86	1.4998	2.0	(3,0,-3,2)
62.09	1.4949	28.5	(2,-1,-1,4)
64.86	1.4375	12.6	(4,-2,-2,0)
70.87	1.3298	1.3	(4,-2,-2,2)
73.75	1.2847	16.4	(4,-1,-3,2)
79.60	1.2044	14.5	(3,0,-3,4)
82.18	1.1730	6.3	(4,0,-4,2)
85.48	1.1359	5.8	(1,0,-1,6)
87.90	1.1108	11.7	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

-0.27776

eV/atom

Energy/atom

-3.30539

eV/atom

Energy above Hull

0.4117

eV/atom

Uncorrected Energy

-3.3054

eV/atom

Volume/atom

33.41

Å³

c/a Ratio

1.2174

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

K_VRH

38.213

GPa

G_VRH

-137.081

GPa

Young's Modulus E

GPa

Poisson Ratio ν

-8.663

Pugh Ratio K/G

-0.279

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

143.852

Lame λ

129.600

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.8480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6888

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.280

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

143.8520

Homogeneous Poisson ν

-8.6630

Homogeneity

-8.6630

Related Tasks

Related computation task IDs (5)

aaacizjy aaaddntd aaadswdi aaaeuhyq aaafxgnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31140

Reference Citation

The crystal structure and related material properties of BaBiAu were obtained from the Materials Project database (MP-ID: mp-31140, 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_BaBiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75015002
_cell_length_b   5.75015002
_cell_length_c   7.00019600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiAu
_chemical_formula_sum   'Ba2 Bi2 Au2'
_cell_volume   200.44682512
_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  0.66666700  0.33333300  0.75000000  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.25000000  1.0
  Bi  Bi2  1  0.33333300  0.66666700  0.75000000  1.0
  Bi  Bi3  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au4  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au5  1  0.00000000  0.00000000  0.50000000  1.0

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