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CeBeCoN

Alexandria ALEX

Alex-ID: agm005209877 · Space group: P4/nmm (#129)

Basic Information

Formula
CeBeCoN
Alex-ID
agm005209877
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
103.70
ų
Cell a
3.5843
Å
Cell b
3.5843
Å
Cell c
8.0719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBeCoN
Ce
2.00 · 25.0%
Be
2.00 · 25.0%
Co
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.8816
eV/atom
Corrected total energy
-56.5256
eV
Raw total energy
-56.5256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.2152
Total magnetisation
2.2606
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

BeCo CeN

Computed at

2022-07-10 09:27:49.318345

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: agm005209877).

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 agm005209877
data_agm005209877
_cell_length_a     3.58429
_cell_length_b     3.58429
_cell_length_c     8.07192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.70125
_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
  Ce1 Ce 0.00000 0.50000 0.83721 1.00000
  Ce2 Ce 0.50000 0.00000 0.16279 1.00000
  Be1 Be 0.00000 0.50000 0.33513 1.00000
  Be2 Be 0.50000 0.00000 0.66487 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.86748 1.00000
  N2 N 0.00000 0.50000 0.13252 1.00000
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