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La4GeBi2I

Alexandria ALEX

Alex-ID: agm078129508 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La4GeBi2I
Alex-ID
agm078129508
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
282.91
ų
Cell a
8.0643
Å
Cell b
8.0643
Å
Cell c
4.5991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4GeBi2I
La
4.00 · 50.0%
Ge
1.00 · 12.5%
Bi
2.00 · 25.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0816
eV/atom
Corrected total energy
-42.2920
eV
Raw total energy
-42.2920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

La4GeBi2I

Computed at

2025-01-09 13:59:34

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: agm078129508).

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 agm078129508
data_agm078129508
_cell_length_a     8.06431
_cell_length_b     8.06431
_cell_length_c     4.59915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.93522
_cell_volume       282.91194
_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
  La1 La 0.23467 0.76533 0.50000 1.00000
  La2 La 0.76533 0.23467 0.50000 1.00000
  La3 La 0.78121 0.78121 0.00000 1.00000
  La4 La 0.21879 0.21879 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
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