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Ba(La2Ir)2

Alexandria ALEX

Alex-ID: agm045010958 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba(La2Ir)2
Alex-ID
agm045010958
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.40
ų
Cell a
16.9431
Å
Cell b
16.9431
Å
Cell c
16.9431
Å
α angle
14.53
°
β angle
14.53
°
γ angle
14.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(La2Ir)2
Ba
1.00 · 14.3%
La
4.00 · 57.1%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.5248
eV/atom
Corrected total energy
-43.0283
eV
Raw total energy
-43.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1035
eV
DOS at Fermi level
6.6986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_438_spg2

Decomposition

La2Ir Ba

Computed at

2025-04-30 09:05:27

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: agm045010958).

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 agm045010958
data_agm045010958
_cell_length_a     16.94309
_cell_length_b     16.94309
_cell_length_c     16.94309
_cell_angle_alpha  14.52568
_cell_angle_beta   14.52568
_cell_angle_gamma  14.52568
_cell_volume       266.39824
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.86938 0.86938 0.86938 1.00000
  La2 La 0.73845 0.73845 0.73845 1.00000
  La3 La 0.26155 0.26155 0.26155 1.00000
  La4 La 0.13062 0.13062 0.13062 1.00000
  Ir1 Ir 0.56513 0.56513 0.56513 1.00000
  Ir2 Ir 0.43487 0.43487 0.43487 1.00000
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