BaIn9Ir2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1095357 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

BaIn9Ir2

MP-ID

mp-1095357

Elements

Sites

Density

8.6336

g/cm³

Volume

299.10

Å³

Cell a

8.9323

Cell b

8.9323

Cell c

4.3287

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
11.44	7.7356	77.8	(1,0,-1,0)
19.88	4.4662	29.8	(2,-1,-1,0)
20.52	4.3287	2.7	(0,0,0,1)
23.55	3.7775	4.5	(1,0,-1,1)
28.72	3.1083	72.6	(2,-1,-1,1)
30.58	2.9238	8.8	(3,-1,-2,0)
30.58	2.9238	4.4	(3,-2,-1,0)
31.01	2.8842	84.0	(2,0,-2,1)
37.11	2.4229	100.0	(3,-1,-2,1)
40.39	2.2331	24.5	(2,2,-4,0)
40.39	2.2331	48.9	(4,-2,-2,0)
40.73	2.2153	60.3	(3,0,-3,1)
41.73	2.1644	43.9	(0,0,0,2)
42.12	2.1455	4.8	(3,1,-4,0)
42.12	2.1455	9.7	(4,-1,-3,0)
43.41	2.0843	6.2	(1,0,-1,2)
45.72	1.9846	30.9	(4,-2,-2,1)
46.63	1.9477	6.7	(2,-1,-1,2)
46.99	1.9339	3.8	(4,0,-4,0)
46.99	1.9339	1.9	(4,-4,0,0)
51.49	1.7747	4.1	(3,2,-5,0)
51.49	1.7747	8.3	(5,-2,-3,0)
51.78	1.7657	1.4	(4,0,-4,1)
52.61	1.7396	5.3	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.24375

eV/atom

Energy/atom

-3.94612

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2549

eV/atom

Volume/atom

24.93

Å³

c/a Ratio

0.4846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

In · 0.750

Element Family

PostTransition-Noble

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7215

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.9982

J/mol·K

Ω Parameter

0.9926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3089

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6567

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmwuc aaadrghj aaaekmve aaaeudmf aaafwzmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095357

Reference Citation

The crystal structure and related material properties of BaIn9Ir2 were obtained from the Materials Project database (MP-ID: mp-1095357, 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_BaIn9Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93232802
_cell_length_b   8.93232802
_cell_length_c   4.32873142
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn9Ir2
_chemical_formula_sum   'Ba1 In9 Ir2'
_cell_volume   299.10290239
_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  0.00000000  0.00000000  1.0
  In  In1  1  0.58536874  0.79268437  0.50000000  1.0
  In  In2  1  0.20731563  0.79268437  0.50000000  1.0
  In  In3  1  0.20731563  0.41463126  0.50000000  1.0
  In  In4  1  0.79268437  0.58536874  0.50000000  1.0
  In  In5  1  0.79268437  0.20731563  0.50000000  1.0
  In  In6  1  0.41463126  0.20731563  0.50000000  1.0
  In  In7  1  0.00000000  0.50000000  0.00000000  1.0
  In  In8  1  0.50000000  0.50000000  0.00000000  1.0
  In  In9  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir10  1  0.33333300  0.66666700  0.00000000  1.0
  Ir  Ir11  1  0.66666700  0.33333300  0.00000000  1.0

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