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Be2CoCl

Alexandria ALEX

Alex-ID: agm002802249 · Space group: I-42d (#122)

Basic Information

Formula
Be2CoCl
Alex-ID
agm002802249
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
116.19
ų
Cell a
5.2548
Å
Cell b
5.2548
Å
Cell c
5.6136
Å
α angle
62.09
°
β angle
62.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CoCl
Be
4.00 · 50.0%
Co
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3185
eV/atom
Formation energy
0.4374
eV/atom
Corrected total energy
-28.1612
eV
Raw total energy
-28.1612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1933
eV
DOS at Fermi level
2.5734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Be4Co3 Be2Co BeCl2

Computed at

2016-03-17 04:34:43

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: agm002802249).

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 agm002802249
data_agm002802249
_cell_length_a     5.25484
_cell_length_b     5.25484
_cell_length_c     5.61358
_cell_angle_alpha  62.09238
_cell_angle_beta   62.09238
_cell_angle_gamma  90.00000
_cell_volume       116.19141
_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 0.63740 0.12500 0.25000 1.00000
  Be2 Be 0.11260 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.36260 0.75000 1.00000
  Be4 Be 0.87500 0.88740 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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