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Ba4IrI

Alexandria ALEX

Alex-ID: agm005759059 · Space group: C2/c (#15)

Basic Information

Formula
Ba4IrI
Alex-ID
agm005759059
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
592.60
ų
Cell a
7.6815
Å
Cell b
8.1243
Å
Cell c
10.9623
Å
α angle
110.75
°
β angle
109.47
°
γ angle
92.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4IrI
Ba
8.00 · 66.7%
Ir
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.4990
eV/atom
Corrected total energy
-42.1919
eV
Raw total energy
-42.1919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
9.9441
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1293_spg15

Decomposition

Ba4IrI3 Ba6Ir BaIr

Computed at

2023-07-28 13:21:48.782239

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759059).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005759059
data_agm005759059
_cell_length_a     7.68148
_cell_length_b     8.12432
_cell_length_c     10.96230
_cell_angle_alpha  110.75458
_cell_angle_beta   109.46523
_cell_angle_gamma  92.64875
_cell_volume       592.59653
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.21372 0.87144 0.88978 1.00000
  Ba2 Ba 0.67606 0.51834 0.88978 1.00000
  Ba3 Ba 0.88441 0.74716 0.33420 1.00000
  Ba4 Ba 0.11559 0.25284 0.66580 1.00000
  Ba5 Ba 0.55020 0.91296 0.66580 1.00000
  Ba6 Ba 0.32394 0.48166 0.11022 1.00000
  Ba7 Ba 0.44980 0.08704 0.33420 1.00000
  Ba8 Ba 0.78628 0.12856 0.11022 1.00000
  Ir1 Ir 0.44168 0.19168 0.88336 1.00000
  Ir2 Ir 0.55832 0.80832 0.11664 1.00000
  I1 I 0.21445 0.46445 0.42890 1.00000
  I2 I 0.78555 0.53555 0.57110 1.00000
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