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Ce2Co3Ni3B2

Alexandria ALEX

Alex-ID: agm010732308 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2Co3Ni3B2
Alex-ID
agm010732308
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
251.95
ų
Cell a
2.9959
Å
Cell b
9.9557
Å
Cell c
8.4471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Co3Ni3B2
Ce
4.00 · 20.0%
Co
6.00 · 30.0%
Ni
6.00 · 30.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
-0.2251
eV/atom
Corrected total energy
-132.3923
eV
Raw total energy
-132.3923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
18.3733
Total magnetisation
0.6677
μB

Additional Information

Prototype ID

A2B2C3D3_42_spg55

Decomposition

CeNi3 CeCo3B2

Computed at

2024-06-28 20:39:07.944556

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: agm010732308).

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 agm010732308
data_agm010732308
_cell_length_a     2.99594
_cell_length_b     9.95574
_cell_length_c     8.44713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.95049
_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 0.13394 0.74850 1.00000
  Ce2 Ce 0.00000 0.86606 0.25150 1.00000
  Ce3 Ce 0.00000 0.36606 0.24850 1.00000
  Ce4 Ce 0.00000 0.63394 0.75150 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.74761 0.51040 1.00000
  Co4 Co 0.50000 0.25239 0.48960 1.00000
  Co5 Co 0.50000 0.75239 0.01040 1.00000
  Co6 Co 0.50000 0.24761 0.98960 1.00000
  Ni1 Ni 0.50000 0.61340 0.26666 1.00000
  Ni2 Ni 0.50000 0.38660 0.73334 1.00000
  Ni3 Ni 0.50000 0.11340 0.23334 1.00000
  Ni4 Ni 0.50000 0.88660 0.76666 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.62870 0.09088 1.00000
  B2 B 0.00000 0.37130 0.90912 1.00000
  B3 B 0.00000 0.87130 0.59088 1.00000
  B4 B 0.00000 0.12870 0.40912 1.00000
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