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Ba3(AsIr)4

Alexandria ALEX

Alex-ID: agm009979047 · Space group: Immm (#71)

Basic Information

Formula
Ba3(AsIr)4
Alex-ID
agm009979047
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.30
ų
Cell a
12.6786
Å
Cell b
12.6786
Å
Cell c
12.6786
Å
α angle
160.12
°
β angle
158.01
°
γ angle
29.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AsIr)4
Ba
3.00 · 27.3%
As
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.5558
eV/atom
Corrected total energy
-65.9236
eV
Raw total energy
-65.9236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.7538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_67_spg12

Decomposition

BaAsIr Ba(AsIr)2

Computed at

2024-03-10 02:06:01.834904

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: agm009979047).

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 agm009979047
data_agm009979047
_cell_length_a     12.67861
_cell_length_b     12.67861
_cell_length_c     12.67861
_cell_angle_alpha  160.12455
_cell_angle_beta   158.01022
_cell_angle_gamma  29.80933
_cell_volume       259.29572
_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 0.64737 0.64737 0.00000 1.00000
  Ba2 Ba 0.35263 0.35263 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.50000 1.00000
  As1 As 0.25273 0.75273 0.50000 1.00000
  As2 As 0.90039 0.90039 0.00000 1.00000
  As3 As 0.09961 0.09961 0.00000 1.00000
  As4 As 0.74727 0.24727 0.50000 1.00000
  Ir1 Ir 0.20336 0.20336 0.00000 1.00000
  Ir2 Ir 0.05148 0.55148 0.50000 1.00000
  Ir3 Ir 0.94852 0.44852 0.50000 1.00000
  Ir4 Ir 0.79664 0.79664 0.00000 1.00000
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