Ba2Ir2I

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200700 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba2Ir2I

MP-ID

mp-3200700

Elements

Sites

Density

7.9352

g/cm³

Volume

328.96

Å³

Cell a

4.4180

Cell b

4.4180

Cell c

19.4608

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
9.09	9.7304	100.0	(0,0,0,2)
18.23	4.8652	16.6	(0,0,0,4)
23.70	3.7542	10.0	(1,0,-1,1)
25.01	3.5607	3.3	(1,0,-1,2)
25.01	3.5607	1.6	(1,-1,0,2)
27.06	3.2956	7.5	(1,0,-1,3)
27.50	3.2435	1.5	(0,0,0,6)
29.71	3.0075	80.3	(1,0,-1,4)
29.71	3.0075	40.2	(1,-1,0,4)
32.82	2.7285	2.7	(1,0,-1,5)
32.82	2.7285	1.4	(1,-1,0,5)
36.31	2.4741	17.8	(1,0,-1,6)
36.95	2.4326	22.6	(0,0,0,8)
40.09	2.2491	2.7	(1,0,-1,7)
40.85	2.2090	39.7	(2,-1,-1,0)
40.85	2.2090	19.9	(1,-2,1,0)
41.94	2.1542	5.6	(1,1,-2,2)
41.94	2.1542	11.1	(2,-1,-1,2)
45.07	2.0114	3.4	(1,1,-2,4)
45.07	2.0114	6.8	(2,-1,-1,4)
46.67	1.9461	4.6	(0,0,0,10)
48.35	1.8825	1.3	(1,0,-1,9)
49.95	1.8258	1.3	(2,-1,-1,6)
51.32	1.7804	17.4	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.88241

eV/atom

Energy/atom

-37.33772

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3377

eV/atom

Volume/atom

32.90

Å³

c/a Ratio

4.4049

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3174

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.611%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7363

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.400

Related Tasks

Related computation task IDs (1)

aaahactw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200700

Reference Citation

The crystal structure and related material properties of Ba2Ir2I were obtained from the Materials Project database (MP-ID: mp-3200700, 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_Ba2Ir2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41800088
_cell_length_b   4.41800043
_cell_length_c   19.46078450
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir2I
_chemical_formula_sum   'Ba4 Ir4 I2'
_cell_volume   328.95960896
_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  0.00000000  0.00000000  0.11187656  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.88812344  1.0
  Ba  Ba2  1  0.00000000  0.00000000  0.61187656  1.0
  Ba  Ba3  1  0.00000000  0.00000000  0.38812344  1.0
  Ir  Ir4  1  0.33333300  0.66666700  0.50033887  1.0
  Ir  Ir5  1  0.66666700  0.33333300  0.49966113  1.0
  Ir  Ir6  1  0.66666700  0.33333300  0.00033887  1.0
  Ir  Ir7  1  0.33333300  0.66666700  0.99966113  1.0
  I  I8  1  0.33333300  0.66666700  0.25000000  1.0
  I  I9  1  0.66666700  0.33333300  0.75000000  1.0

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