Ba4Ir6O19

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3296230 · Space group: I23 (#197)

Materials Project API

Basic Information

Formula

Ba4Ir6O19

MP-ID

mp-3296230

Elements

Sites

Density

7.8235

g/cm³

Volume

425.90

Å³

Cell a

8.2094

Cell b

8.2095

Cell c

8.2095

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I23

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
13.21	6.7032	30.4	(0,1,-1)
13.21	6.7030	30.4	(1,-1,0)
13.21	6.7029	30.4	(1,0,0)
13.21	6.7029	30.4	(1,0,-1)
13.21	6.7029	30.4	(0,0,1)
13.21	6.7028	30.4	(0,1,0)
18.72	4.7399	48.5	(1,-1,1)
18.72	4.7397	48.4	(1,1,-1)
18.72	4.7396	48.4	(1,-1,-1)
22.98	3.8701	17.1	(1,-2,1)
22.98	3.8701	17.1	(0,1,-2)
22.98	3.8700	34.2	(2,-1,0)
22.98	3.8700	17.1	(0,2,-1)
22.98	3.8699	17.1	(2,0,-1)
22.98	3.8699	17.1	(1,0,1)
22.98	3.8699	17.1	(2,-1,-1)
22.98	3.8699	17.1	(1,0,-2)
22.98	3.8699	17.1	(1,-2,0)
22.98	3.8698	17.1	(1,1,0)
22.98	3.8698	17.1	(0,1,1)
26.60	3.3516	1.1	(0,2,-2)
26.60	3.3515	1.1	(2,-2,0)
26.60	3.3515	1.1	(2,0,0)
26.60	3.3515	1.1	(2,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.52145

eV/atom

Energy/atom

-19.92258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9226

eV/atom

Volume/atom

14.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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

O · 0.655

Element Family

Metalloid-Nonmetal

Solute Fraction

0.345

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2852

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9193

smaller = more stable mixing

VEC

4.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7976

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfocc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296230

Reference Citation

The crystal structure and related material properties of Ba4Ir6O19 were obtained from the Materials Project database (MP-ID: mp-3296230, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba4Ir6O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20939989
_cell_length_b   8.20949927
_cell_length_c   8.20950825
_cell_angle_alpha   109.47480584
_cell_angle_beta   109.46892118
_cell_angle_gamma   109.47216516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Ir6O19
_chemical_formula_sum   'Ba4 Ir6 O19'
_cell_volume   425.90366516
_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  0.00001061  0.31010139  0.00003887  1.0
  Ba  Ba1  1  0.00000530  0.99998883  0.31007933  1.0
  Ba  Ba2  1  0.68991840  0.68990085  0.68992065  1.0
  Ba  Ba3  1  0.31007655  0.00001247  0.99996554  1.0
  Ir  Ir4  1  0.49999377  0.34008323  0.84007313  1.0
  Ir  Ir5  1  0.50001679  0.65992691  0.15992390  1.0
  Ir  Ir6  1  0.34007953  0.84006111  0.50000223  1.0
  Ir  Ir7  1  0.65994729  0.15993179  0.50002707  1.0
  Ir  Ir8  1  0.84004697  0.49998808  0.34005425  1.0
  Ir  Ir9  1  0.15995607  0.50002380  0.65994548  1.0
  O  O10  1  0.69418860  0.33685235  0.05036187  1.0
  O  O11  1  0.66310811  0.35737443  0.71351387  1.0
  O  O12  1  0.28654754  0.64391210  0.94961746  1.0
  O  O13  1  0.64264966  0.30575058  0.35614166  1.0
  O  O14  1  0.35734881  0.71349021  0.66307793  1.0
  O  O15  1  0.94965852  0.28657976  0.64391903  1.0
  O  O16  1  0.05036435  0.69421018  0.33687062  1.0
  O  O17  1  0.00002166  0.63655640  0.63654116  1.0
  O  O18  1  0.63654997  0.63652051  0.00001234  1.0
  O  O19  1  0.71347189  0.66306739  0.35734747  1.0
  O  O20  1  0.33683959  0.05035202  0.69420023  1.0
  O  O21  1  0.63650927  0.99999732  0.63652580  1.0
  O  O22  1  0.99997259  0.36345834  0.36348458  1.0
  O  O23  1  0.64392856  0.94964080  0.28655607  1.0
  O  O24  1  0.35611496  0.64262935  0.30575318  1.0
  O  O25  1  0.30575551  0.35615433  0.64264422  1.0
  O  O26  1  0.36348147  0.99996112  0.36345903  1.0
  O  O27  1  0.36343096  0.36346855  0.99993882  1.0
  O  O28  1  0.00000671  0.00000479  0.00000722  1.0

Get direct link