Ba8SrAu6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292970 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ba8SrAu6

MP-ID

mp-3292970

Elements

Sites

Density

6.8198

g/cm³

Volume

576.59

Å³

Cell a

8.7325

Cell b

8.7325

Cell c

8.7325

α Angle

70.94

β Angle

70.94

γ Angle

70.94

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

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
11.06	7.9998	29.0	(1,0,0)
13.59	6.5152	1.1	(1,1,0)
13.66	6.4824	5.3	(1,1,1)
17.50	5.0672	24.4	(1,0,-1)
20.75	4.2807	6.4	(1,1,-1)
22.27	3.9923	8.5	(2,1,0)
25.04	3.5559	5.5	(2,2,1)
27.27	3.2701	18.3	(2,0,-1)
27.38	3.2576	4.1	(2,2,0)
27.38	3.2576	2.1	(2,0,2)
27.52	3.2412	41.6	(2,2,2)
28.43	3.1396	100.0	(2,1,-1)
30.56	2.9256	54.6	(2,-1,-1)
30.72	2.9107	12.1	(3,1,1)
32.68	2.7402	21.3	(1,3,0)
32.68	2.7402	42.6	(3,1,0)
32.80	2.7304	21.3	(2,3,1)
32.80	2.7304	42.7	(3,2,1)
33.61	2.6666	4.1	(3,0,0)
33.84	2.6486	1.8	(3,2,2)
35.57	2.5240	10.8	(3,2,0)
37.23	2.4154	21.2	(2,1,-2)
38.11	2.3614	13.2	(3,0,-1)
38.14	2.3598	2.8	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.61380

eV/atom

Energy/atom

-35.99060

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-35.9906

eV/atom

Volume/atom

38.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2260

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.533

Element Family

Alkali-AlkEarth

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8052

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.561

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.533

Related Tasks

Related computation task IDs (1)

aaahfjgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292970

Reference Citation

The crystal structure and related material properties of Ba8SrAu6 were obtained from the Materials Project database (MP-ID: mp-3292970, 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_Ba8SrAu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73254177
_cell_length_b   8.73254219
_cell_length_c   8.73254169
_cell_angle_alpha   70.93919557
_cell_angle_beta   70.93919579
_cell_angle_gamma   70.93919579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba8SrAu6
_chemical_formula_sum   'Ba8 Sr1 Au6'
_cell_volume   576.59221996
_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  0.89585569  0.17433116  0.65286793  1.0
  Ba  Ba1  1  0.65286793  0.89585569  0.17433116  1.0
  Ba  Ba2  1  0.17433116  0.65286793  0.89585569  1.0
  Ba  Ba3  1  0.10414431  0.82566884  0.34713207  1.0
  Ba  Ba4  1  0.34713207  0.10414431  0.82566884  1.0
  Ba  Ba5  1  0.82566884  0.34713207  0.10414431  1.0
  Ba  Ba6  1  0.30009692  0.30009692  0.30009692  1.0
  Ba  Ba7  1  0.69990308  0.69990308  0.69990308  1.0
  Sr  Sr8  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au9  1  0.89833534  0.54096786  0.34744113  1.0
  Au  Au10  1  0.34744113  0.89833534  0.54096786  1.0
  Au  Au11  1  0.54096786  0.34744113  0.89833534  1.0
  Au  Au12  1  0.10166466  0.45903214  0.65255887  1.0
  Au  Au13  1  0.65255887  0.10166466  0.45903214  1.0
  Au  Au14  1  0.45903214  0.65255887  0.10166466  1.0

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