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La2Co2Si2B

Alexandria ALEX

Alex-ID: agm023948431 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Co2Si2B
Alex-ID
agm023948431
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.15
ų
Cell a
6.0829
Å
Cell b
6.0829
Å
Cell c
7.2108
Å
α angle
51.55
°
β angle
128.45
°
γ angle
141.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Co2Si2B
La
2.00 · 28.6%
Co
2.00 · 28.6%
Si
2.00 · 28.6%
B
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.6168
eV/atom
Corrected total energy
-45.9437
eV
Raw total energy
-45.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_50_spg2

Decomposition

LaSi La(CoSi)2 LaCoSi La2CoB10

Computed at

2025-06-08 21:10:22

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: agm023948431).

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 agm023948431
data_agm023948431
_cell_length_a     6.08286
_cell_length_b     6.08286
_cell_length_c     7.21083
_cell_angle_alpha  51.55132
_cell_angle_beta   128.44868
_cell_angle_gamma  141.01867
_cell_volume       126.15033
_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 0.43879 0.56121 0.69155 1.00000
  La2 La 0.56121 0.43879 0.30845 1.00000
  Co1 Co 0.80372 0.19628 0.18315 1.00000
  Co2 Co 0.19628 0.80372 0.81685 1.00000
  Si1 Si 0.80982 0.19018 0.87289 1.00000
  Si2 Si 0.19018 0.80982 0.12711 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
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