Ba3InBi2O9

High-Entropy Materials HEA

MP-ID: mp-3295501 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba3InBi2O9

MP-ID

mp-3295501

Elements

Sites

Density

7.6231

g/cm³

Volume

474.33

Å³

Cell a

6.0639

Cell b

6.0639

Cell c

14.9063

α Angle

89.66

β Angle

89.66

γ Angle

59.93

Space Group

C2/m

Point Group

2/m

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
5.93	14.9060	1.4	(0,0,0,1)
17.85	4.9687	1.6	(0,0,0,3)
17.86	4.9652	1.9	(1,1,-2,1)
17.94	4.9446	1.6	(0,1,-1,-1)
17.94	4.9446	1.6	(1,0,-1,-1)
20.67	4.2976	10.4	(1,0,-1,2)
20.75	4.2801	5.0	(1,1,-2,-2)
24.72	3.6019	1.5	(1,0,-1,-3)
29.29	3.0492	48.9	(1,1,-2,4)
29.45	3.0335	99.1	(1,0,-1,-4)
29.46	3.0319	100.0	(2,1,-3,0)
29.49	3.0286	49.6	(1,-1,0,0)
34.55	2.5959	1.2	(1,0,-1,5)
34.69	2.5861	1.1	(1,-1,0,3)
42.05	2.1488	55.5	(2,0,-2,4)
42.23	2.1401	27.0	(2,2,-4,-4)
47.33	1.9208	1.3	(1,-1,0,6)
47.43	1.9168	1.2	(2,-1,-1,2)
47.47	1.9153	1.2	(3,2,-5,-2)
52.03	1.7577	20.8	(1,0,-1,8)
52.06	1.7568	10.7	(2,3,-5,4)
52.06	1.7568	10.7	(3,2,-5,4)
52.20	1.7523	10.1	(1,1,-2,-8)
52.24	1.7511	10.6	(3,3,-6,0)

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Energy Properties

Formation Energy/atom

-2.07690

eV/atom

Energy/atom

-20.26588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2659

eV/atom

Volume/atom

15.81

Å³

c/a Ratio

2.4582

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

6.1894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.505%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0474

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.484

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295501

Reference Citation

The crystal structure and related material properties of Ba3InBi2O9 were obtained from the Materials Project database (MP-ID: mp-3295501, 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_Ba3InBi2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06388154
_cell_length_b   6.06388246
_cell_length_c   14.90630650
_cell_angle_alpha   89.66227163
_cell_angle_beta   89.66227215
_cell_angle_gamma   59.92807753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3InBi2O9
_chemical_formula_sum   'Ba6 In2 Bi4 O18'
_cell_volume   474.32596965
_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  0.66674550  0.66674550  0.91252533  1.0
  Ba  Ba1  1  0.00105399  0.00105399  0.25683454  1.0
  Ba  Ba2  1  0.33408201  0.33408201  0.58135372  1.0
  Ba  Ba3  1  0.99894601  0.99894601  0.74316546  1.0
  Ba  Ba4  1  0.33325450  0.33325450  0.08747467  1.0
  Ba  Ba5  1  0.66591799  0.66591799  0.41864628  1.0
  In  In6  1  0.33334327  0.33334327  0.33555752  1.0
  In  In7  1  0.66665673  0.66665673  0.66444248  1.0
  Bi  Bi8  1  0.66670338  0.66670338  0.17179650  1.0
  Bi  Bi9  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi10  1  0.33329662  0.33329662  0.82820350  1.0
  Bi  Bi11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.51504806  0.51504806  0.76408089  1.0
  O  O13  1  0.84761078  0.84761078  0.10247743  1.0
  O  O14  1  0.17885538  0.17885538  0.43179017  1.0
  O  O15  1  0.15238922  0.15238922  0.89752257  1.0
  O  O16  1  0.48495194  0.48495194  0.23591911  1.0
  O  O17  1  0.82114462  0.82114462  0.56820983  1.0
  O  O18  1  0.48179760  0.98510086  0.25851690  1.0
  O  O19  1  0.81892615  0.31607365  0.58936653  1.0
  O  O20  1  0.15451971  0.64305087  0.92320371  1.0
  O  O21  1  0.35694913  0.84548029  0.07679629  1.0
  O  O22  1  0.68392635  0.18107385  0.41063347  1.0
  O  O23  1  0.01489914  0.51820240  0.74148310  1.0
  O  O24  1  0.98510086  0.48179760  0.25851690  1.0
  O  O25  1  0.31607365  0.81892615  0.58936653  1.0
  O  O26  1  0.64305087  0.15451971  0.92320371  1.0
  O  O27  1  0.84548029  0.35694913  0.07679629  1.0
  O  O28  1  0.18107385  0.68392635  0.41063347  1.0
  O  O29  1  0.51820240  0.01489914  0.74148310  1.0

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