Ba2InIrO6

高熵材料 HEA

MP-ID: mp-638553 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ba2InIrO6

MP-ID

mp-638553

Elements

Sites

Density

7.4577

g/cm³

Volume

452.68

Å³

Cell a

5.9363

Cell b

5.9363

Cell c

14.8331

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
17.94	4.9444	3.6	(0,0,0,3)
18.26	4.8575	16.9	(1,0,-1,1)
21.03	4.2252	4.5	(1,0,-1,2)
24.00	3.7083	1.2	(0,0,0,4)
24.99	3.5637	10.4	(1,0,-1,3)
29.71	3.0075	68.4	(1,0,-1,4)
30.11	2.9682	100.0	(2,-1,-1,0)
34.92	2.5695	17.9	(1,0,-1,5)
35.27	2.5448	1.0	(1,1,-2,3)
35.27	2.5448	2.0	(2,-1,-1,3)
35.44	2.5328	1.0	(2,0,-2,1)
38.86	2.3173	1.5	(2,-1,-1,4)
39.51	2.2807	9.3	(2,0,-2,3)
42.81	2.1126	24.1	(2,0,-2,4)
42.81	2.1126	12.0	(2,-2,0,4)
46.35	1.9591	9.4	(1,0,-1,7)
46.76	1.9427	11.4	(2,0,-2,5)
47.17	1.9267	2.2	(3,-1,-2,1)
49.14	1.8541	1.0	(0,0,0,8)
50.46	1.8085	1.7	(3,-1,-2,3)
52.46	1.7442	4.6	(1,0,-1,8)
53.22	1.7211	27.3	(3,-1,-2,4)
53.47	1.7137	20.1	(3,0,-3,0)
56.26	1.6351	7.2	(2,0,-2,7)

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Energy Properties

Formation Energy/atom

-2.18787

eV/atom

Energy/atom

-6.70020

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2880

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

2.4987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

11.9412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0439

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadohmz aaadtysw aaadzjbq aaaeqekm aaafbbvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638553

Reference Citation

The crystal structure and related material properties of Ba2InIrO6 were obtained from the Materials Project database (MP-ID: mp-638553, 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_Ba2InIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93630754
_cell_length_b   5.93630754
_cell_length_c   14.83307700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2InIrO6
_chemical_formula_sum   'Ba6 In3 Ir3 O18'
_cell_volume   452.68352555
_cell_formula_units_Z   3
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  0.33333300  0.66666700  0.41018600  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.90363700  1.0
  Ba  Ba2  1  0.00000000  0.00000000  0.24848100  1.0
  Ba  Ba3  1  0.00000000  0.00000000  0.75151900  1.0
  Ba  Ba4  1  0.66666700  0.33333300  0.58981400  1.0
  Ba  Ba5  1  0.33333300  0.66666700  0.09636300  1.0
  In  In6  1  0.66666700  0.33333300  0.34652900  1.0
  In  In7  1  0.33333300  0.66666700  0.65347100  1.0
  In  In8  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir9  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir10  1  0.66666700  0.33333300  0.15677500  1.0
  Ir  Ir11  1  0.33333300  0.66666700  0.84322500  1.0
  O  O12  1  0.82951500  0.65903000  0.08541100  1.0
  O  O13  1  0.84235700  0.68471400  0.42243700  1.0
  O  O14  1  0.51279000  0.02557900  0.24220000  1.0
  O  O15  1  0.97442100  0.48721000  0.24220000  1.0
  O  O16  1  0.68471400  0.84235700  0.57756300  1.0
  O  O17  1  0.31528600  0.15764300  0.42243700  1.0
  O  O18  1  0.15764300  0.84235700  0.57756300  1.0
  O  O19  1  0.15764300  0.31528600  0.57756300  1.0
  O  O20  1  0.34097000  0.17048500  0.08541100  1.0
  O  O21  1  0.84235700  0.15764300  0.42243700  1.0
  O  O22  1  0.82951500  0.17048500  0.08541100  1.0
  O  O23  1  0.17048500  0.34097000  0.91458900  1.0
  O  O24  1  0.17048500  0.82951500  0.91458900  1.0
  O  O25  1  0.51279000  0.48721000  0.24220000  1.0
  O  O26  1  0.65903000  0.82951500  0.91458900  1.0
  O  O27  1  0.02557900  0.51279000  0.75780000  1.0
  O  O28  1  0.48721000  0.97442100  0.75780000  1.0
  O  O29  1  0.48721000  0.51279000  0.75780000  1.0

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