Ba2In5SnAu6

高熵材料 HEA

MP-ID: mp-3295452 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ba2In5SnAu6

MP-ID

mp-3295452

Elements

Sites

Density

10.4396

g/cm³

Volume

341.86

Å³

Cell a

4.6877

Cell b

7.8956

Cell c

9.2372

α Angle

90.73

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.58	9.2365	8.0	(0,0,1)
14.67	6.0395	8.8	(0,1,-1)
14.85	5.9640	9.2	(0,1,1)
19.22	4.6182	21.5	(0,0,2)
21.26	4.1802	4.2	(1,0,1)
22.18	4.0086	1.2	(0,1,-2)
22.43	3.9644	1.0	(0,1,2)
22.52	3.9475	3.7	(0,2,0)
24.03	3.7031	6.2	(1,1,-1)
24.15	3.6855	6.4	(1,1,1)
24.41	3.6467	18.2	(0,2,-1)
24.64	3.6133	17.7	(0,2,1)
27.10	3.2899	3.9	(1,0,2)
29.00	3.0788	3.0	(0,0,3)
29.32	3.0466	17.7	(1,1,-2)
29.51	3.0270	17.2	(1,1,2)
29.58	3.0197	4.6	(0,2,-2)
29.97	2.9820	5.2	(0,2,2)
31.04	2.8809	34.4	(0,1,-3)
31.07	2.8783	100.0	(1,2,-1)
31.26	2.8618	97.2	(1,2,1)
31.32	2.8561	34.2	(0,1,3)
34.86	2.5734	44.6	(1,0,3)
35.34	2.5395	4.4	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.55896

eV/atom

Energy/atom

-35.85525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8553

eV/atom

Volume/atom

24.42

Å³

c/a Ratio

1.9705

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

0.9814

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.491%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5642

smaller = more stable mixing

VEC

6.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.183

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295452

Reference Citation

The crystal structure and related material properties of Ba2In5SnAu6 were obtained from the Materials Project database (MP-ID: mp-3295452, 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_Ba2In5SnAu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68770879
_cell_length_b   7.89561922
_cell_length_c   9.23721704
_cell_angle_alpha   90.72954126
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2In5SnAu6
_chemical_formula_sum   'Ba2 In5 Sn1 Au6'
_cell_volume   341.86352092
_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  0.00000000  0.50016382  0.26650756  1.0
  Ba  Ba1  1  0.50000000  0.00139748  0.73328158  1.0
  In  In2  1  0.50000000  0.18983876  0.11773056  1.0
  In  In3  1  0.50000000  0.80137830  0.11141104  1.0
  In  In4  1  0.00000000  0.69477847  0.88324474  1.0
  In  In5  1  0.00000000  0.00331258  0.36982326  1.0
  In  In6  1  0.50000000  0.50565449  0.62862504  1.0
  Sn  Sn7  1  0.00000000  0.30138400  0.88983077  1.0
  Au  Au8  1  0.50000000  0.77802484  0.40998926  1.0
  Au  Au9  1  0.00000000  0.99565992  0.05529397  1.0
  Au  Au10  1  0.50000000  0.49509437  0.94340774  1.0
  Au  Au11  1  0.00000000  0.72682236  0.58556812  1.0
  Au  Au12  1  0.00000000  0.27849687  0.59116011  1.0
  Au  Au13  1  0.50000000  0.22799574  0.41412725  1.0

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