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La2BiI

Alexandria ALEX

Alex-ID: agm005708381 · Space group: Pnma (#62)

Basic Information

Formula
La2BiI
Alex-ID
agm005708381
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
576.79
ų
Cell a
4.4688
Å
Cell b
8.2802
Å
Cell c
15.5880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2BiI
La
8.00 · 50.0%
Bi
4.00 · 25.0%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-1.0655
eV/atom
Corrected total energy
-78.1918
eV
Raw total energy
-78.1918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0999
eV
DOS at Fermi level
8.9891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1521_spg62

Decomposition

La2BiI2 La2Bi

Computed at

2023-07-12 04:05:35.270900

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: agm005708381).

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 agm005708381
data_agm005708381
_cell_length_a     4.46880
_cell_length_b     8.28015
_cell_length_c     15.58798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.79121
_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 0.75000 0.30825 0.50248 1.00000
  La2 La 0.25000 0.69175 0.49752 1.00000
  La3 La 0.75000 0.80825 0.99752 1.00000
  La4 La 0.25000 0.19175 0.00248 1.00000
  La5 La 0.75000 0.15414 0.76422 1.00000
  La6 La 0.25000 0.34586 0.26422 1.00000
  La7 La 0.75000 0.65414 0.73578 1.00000
  La8 La 0.25000 0.84586 0.23578 1.00000
  Bi1 Bi 0.75000 0.10120 0.15288 1.00000
  Bi2 Bi 0.25000 0.89880 0.84712 1.00000
  Bi3 Bi 0.75000 0.60120 0.34712 1.00000
  Bi4 Bi 0.25000 0.39880 0.65288 1.00000
  I1 I 0.25000 0.57172 0.09331 1.00000
  I2 I 0.25000 0.07172 0.40669 1.00000
  I3 I 0.75000 0.42828 0.90669 1.00000
  I4 I 0.75000 0.92828 0.59331 1.00000
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