Ba3LaIr2O9

High-Entropy Materials HEA

MP-ID: mp-1182400 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3LaIr2O9

MP-ID

mp-1182400

Elements

Sites

Density

7.5152

g/cm³

Volume

476.96

Å³

Cell a

6.0256

Cell b

6.0256

Cell c

15.1690

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

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
11.67	7.5845	5.7	(0,0,0,2)
16.99	5.2183	1.2	(1,0,-1,0)
17.98	4.9345	26.0	(1,0,-1,1)
20.66	4.2991	4.7	(1,0,-1,2)
23.46	3.7923	2.1	(0,0,0,4)
24.51	3.6313	14.4	(1,0,-1,3)
29.11	3.0677	57.9	(1,0,-1,4)
29.65	3.0128	100.0	(2,-1,-1,0)
31.96	2.8000	2.5	(2,-1,-1,2)
34.19	2.6228	11.9	(1,0,-1,5)
34.89	2.5714	1.8	(2,0,-2,1)
38.15	2.3590	2.6	(2,-1,-1,4)
38.84	2.3187	11.3	(2,0,-2,3)
42.03	2.1495	31.9	(2,0,-2,4)
45.31	2.0013	19.4	(1,0,-1,7)
45.87	1.9782	6.6	(2,0,-2,5)
46.43	1.9559	3.6	(3,-1,-2,1)
46.92	1.9367	4.1	(2,-1,-1,6)
49.61	1.8375	4.6	(3,-1,-2,3)
51.26	1.7821	5.0	(1,0,-1,8)
52.28	1.7498	7.2	(2,1,-3,4)
52.28	1.7498	14.3	(3,-1,-2,4)
52.62	1.7394	20.4	(3,0,-3,0)
55.09	1.6670	15.1	(2,0,-2,7)

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Energy Properties

Formation Energy/atom

-2.49439

eV/atom

Energy/atom

-7.35449

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-6.9423

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

2.5174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

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

4.2543

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0860

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadajzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1182400

Reference Citation

The crystal structure and related material properties of Ba3LaIr2O9 were obtained from the Materials Project database (MP-ID: mp-1182400, 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_Ba3LaIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02557386
_cell_length_b   6.02557386
_cell_length_c   15.16903700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999851
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3LaIr2O9
_chemical_formula_sum   'Ba6 La2 Ir4 O18'
_cell_volume   476.96386519
_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  0.75000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.25000000  1.0
  Ba  Ba2  1  0.66666700  0.33333300  0.60259200  1.0
  Ba  Ba3  1  0.33333300  0.66666700  0.39740800  1.0
  Ba  Ba4  1  0.33333300  0.66666700  0.10259200  1.0
  Ba  Ba5  1  0.66666700  0.33333300  0.89740800  1.0
  La  La6  1  0.00000000  0.00000000  0.50000000  1.0
  La  La7  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir8  1  0.66666700  0.33333300  0.33331600  1.0
  Ir  Ir9  1  0.33333300  0.66666700  0.66668400  1.0
  Ir  Ir10  1  0.33333300  0.66666700  0.83331600  1.0
  Ir  Ir11  1  0.66666700  0.33333300  0.16668400  1.0
  O  O12  1  0.01867300  0.50933600  0.75000000  1.0
  O  O13  1  0.49066400  0.50933600  0.75000000  1.0
  O  O14  1  0.49066400  0.98132700  0.75000000  1.0
  O  O15  1  0.98132700  0.49066400  0.25000000  1.0
  O  O16  1  0.50933600  0.49066400  0.25000000  1.0
  O  O17  1  0.50933600  0.01867300  0.25000000  1.0
  O  O18  1  0.17890600  0.35781100  0.59241600  1.0
  O  O19  1  0.64218900  0.82109400  0.59241600  1.0
  O  O20  1  0.17890600  0.82109400  0.59241600  1.0
  O  O21  1  0.82109400  0.64218900  0.40758400  1.0
  O  O22  1  0.35781100  0.17890600  0.40758400  1.0
  O  O23  1  0.82109400  0.17890600  0.40758400  1.0
  O  O24  1  0.82109400  0.64218900  0.09241600  1.0
  O  O25  1  0.35781100  0.17890600  0.09241600  1.0
  O  O26  1  0.82109400  0.17890600  0.09241600  1.0
  O  O27  1  0.17890600  0.35781100  0.90758400  1.0
  O  O28  1  0.64218900  0.82109400  0.90758400  1.0
  O  O29  1  0.17890600  0.82109400  0.90758400  1.0

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