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Be(CoSi)3

Alexandria ALEX

Alex-ID: agm005904136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Be(CoSi)3
Alex-ID
agm005904136
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.30
ų
Cell a
4.6624
Å
Cell b
4.6845
Å
Cell c
4.6624
Å
α angle
109.57
°
β angle
109.38
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(CoSi)3
Be
1.00 · 14.3%
Co
3.00 · 42.9%
Si
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.3828
eV/atom
Corrected total energy
-44.0463
eV
Raw total energy
-44.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8923
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

CoSi2 BeCo2Si

Computed at

2023-08-04 16:58:38.772350

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: agm005904136).

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 agm005904136
data_agm005904136
_cell_length_a     4.66244
_cell_length_b     4.68452
_cell_length_c     4.66244
_cell_angle_alpha  109.56720
_cell_angle_beta   109.37508
_cell_angle_gamma  109.56720
_cell_volume       78.29845
_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
  Be1 Be 1.00000 0.50252 0.00000 1.00000
  Co1 Co 0.50011 0.50373 0.00000 1.00000
  Co2 Co 0.49989 0.00363 0.49989 1.00000
  Co3 Co 0.00000 0.50373 0.50011 1.00000
  Si1 Si 0.49995 0.00378 0.00000 1.00000
  Si2 Si 0.50005 0.50383 0.50005 1.00000
  Si3 Si 1.00000 0.00378 0.49995 1.00000
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