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La3Co3Si7

Alexandria ALEX

Alex-ID: agm008409442 · Space group: Amm2 (#38)

Basic Information

Formula
La3Co3Si7
Alex-ID
agm008409442
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
227.82
ų
Cell a
13.2955
Å
Cell b
13.2955
Å
Cell c
4.1995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Co3Si7
La
3.00 · 23.1%
Co
3.00 · 23.1%
Si
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.7201
eV/atom
Corrected total energy
-83.4766
eV
Raw total energy
-83.4766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
5.9464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C7_1_spg38

Decomposition

LaCoSi3 LaCoSi2

Computed at

2024-03-08 01:05:43.022721

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: agm008409442).

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 agm008409442
data_agm008409442
_cell_length_a     13.29551
_cell_length_b     13.29551
_cell_length_c     4.19955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.12809
_cell_volume       227.82195
_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 0.00235 0.99765 0.00000 1.00000
  La2 La 0.68603 0.31397 0.50000 1.00000
  La3 La 0.31852 0.68148 0.50000 1.00000
  Co1 Co 0.86540 0.13460 0.00000 1.00000
  Co2 Co 0.13320 0.86680 0.00000 1.00000
  Co3 Co 0.45044 0.54956 0.50000 1.00000
  Si1 Si 0.59494 0.40506 0.00000 1.00000
  Si2 Si 0.40874 0.59126 0.00000 1.00000
  Si3 Si 0.77794 0.22206 0.00000 1.00000
  Si4 Si 0.22369 0.77631 0.00000 1.00000
  Si5 Si 0.90846 0.09154 0.50000 1.00000
  Si6 Si 0.09511 0.90489 0.50000 1.00000
  Si7 Si 0.53519 0.46481 0.50000 1.00000
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