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La6Co2Bi

Alexandria ALEX

Alex-ID: agm005807953 · Space group: Immm (#71)

Basic Information

Formula
La6Co2Bi
Alex-ID
agm005807953
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
541.30
ų
Cell a
8.9248
Å
Cell b
8.9248
Å
Cell c
8.9248
Å
α angle
107.93
°
β angle
116.09
°
γ angle
104.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Co2Bi
La
12.00 · 66.7%
Co
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.2646
eV/atom
Corrected total energy
-100.1487
eV
Raw total energy
-100.1487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
18.1686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

La5Co2 La4Co La3CoBi

Computed at

2023-07-06 22:01:16.779561

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: agm005807953).

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 agm005807953
data_agm005807953
_cell_length_a     8.92482
_cell_length_b     8.92482
_cell_length_c     8.92482
_cell_angle_alpha  107.93420
_cell_angle_beta   116.08528
_cell_angle_gamma  104.61764
_cell_volume       541.30445
_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 0.51825 0.82284 0.69541 1.00000
  La2 La 0.48175 0.17716 0.30459 1.00000
  La3 La 0.12742 0.82284 0.30459 1.00000
  La4 La 0.87258 0.17716 0.69541 1.00000
  La5 La 0.77699 0.98319 0.20620 1.00000
  La6 La 0.22301 0.01681 0.79380 1.00000
  La7 La 0.22301 0.42921 0.20620 1.00000
  La8 La 0.77699 0.57079 0.79380 1.00000
  La9 La 0.69077 0.32450 0.01527 1.00000
  La10 La 0.30923 0.67550 0.98473 1.00000
  La11 La 0.30923 0.32450 0.63373 1.00000
  La12 La 0.69077 0.67550 0.36627 1.00000
  Co1 Co 0.50000 0.13000 0.63000 1.00000
  Co2 Co 0.50000 0.87000 0.37000 1.00000
  Co3 Co 0.63580 0.63580 0.00000 1.00000
  Co4 Co 0.36420 0.36420 1.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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