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La5CoBi2

Alexandria ALEX

Alex-ID: agm036613796 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La5CoBi2
Alex-ID
agm036613796
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
515.28
ų
Cell a
4.7609
Å
Cell b
8.4455
Å
Cell c
12.8152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5CoBi2
La
10.00 · 62.5%
Co
2.00 · 12.5%
Bi
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6294
eV/atom
Corrected total energy
-89.1165
eV
Raw total energy
-89.1165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
14.5058
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

La5CoBi2

Computed at

2024-08-25 21:22:52.206969

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: agm036613796).

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 agm036613796
data_agm036613796
_cell_length_a     4.76094
_cell_length_b     8.44549
_cell_length_c     12.81522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.28071
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.88650 0.68465 1.00000
  La4 La 0.00000 0.11350 0.31535 1.00000
  La5 La 0.00000 0.61350 0.18465 1.00000
  La6 La 0.00000 0.38650 0.81535 1.00000
  La7 La 0.50000 0.69576 0.94230 1.00000
  La8 La 0.50000 0.30424 0.05770 1.00000
  La9 La 0.50000 0.80424 0.44230 1.00000
  La10 La 0.50000 0.19576 0.55770 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.58986 0.67688 1.00000
  Bi2 Bi 0.50000 0.41014 0.32312 1.00000
  Bi3 Bi 0.50000 0.91014 0.17688 1.00000
  Bi4 Bi 0.50000 0.08986 0.82312 1.00000
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