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Ce2YCo

Alexandria ALEX

Alex-ID: agm005736615 · Space group: Pnma (#62)

Basic Information

Formula
Ce2YCo
Alex-ID
agm005736615
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
391.83
ų
Cell a
6.0814
Å
Cell b
6.8084
Å
Cell c
9.4634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YCo
Ce
8.00 · 50.0%
Y
4.00 · 25.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.1244
eV/atom
Corrected total energy
-103.8085
eV
Raw total energy
-103.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
32.6616
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

CeY2Co Ce CeCo

Computed at

2023-07-12 00:46:24.839504

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: agm005736615).

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 agm005736615
data_agm005736615
_cell_length_a     6.08144
_cell_length_b     6.80840
_cell_length_c     9.46341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.83144
_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 0.13740 0.65541 0.06302 1.00000
  Ce2 Ce 0.36260 0.15541 0.43698 1.00000
  Ce3 Ce 0.86260 0.34459 0.56302 1.00000
  Ce4 Ce 0.63740 0.84459 0.93698 1.00000
  Ce5 Ce 0.86260 0.34459 0.93698 1.00000
  Ce6 Ce 0.63740 0.84459 0.56302 1.00000
  Ce7 Ce 0.13740 0.65541 0.43698 1.00000
  Ce8 Ce 0.36260 0.15541 0.06302 1.00000
  Y1 Y 0.62793 0.55356 0.25000 1.00000
  Y2 Y 0.87207 0.05356 0.25000 1.00000
  Y3 Y 0.37207 0.44644 0.75000 1.00000
  Y4 Y 0.12793 0.94644 0.75000 1.00000
  Co1 Co 0.12379 0.40888 0.25000 1.00000
  Co2 Co 0.37621 0.90888 0.25000 1.00000
  Co3 Co 0.87621 0.59112 0.75000 1.00000
  Co4 Co 0.62379 0.09112 0.75000 1.00000
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