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CeErCo

Alexandria ALEX

Alex-ID: agm003602802 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeErCo
Alex-ID
agm003602802
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
138.89
ų
Cell a
4.0947
Å
Cell b
5.7174
Å
Cell c
6.2158
Å
α angle
107.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErCo
Ce
2.00 · 33.3%
Er
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.1795
eV/atom
Corrected total energy
-36.3183
eV
Raw total energy
-36.3183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
9.9187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

CeEr2Co CeCo

Computed at

2022-03-06 21:58:37.709097

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: agm003602802).

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 agm003602802
data_agm003602802
_cell_length_a     4.09468
_cell_length_b     5.71740
_cell_length_c     6.21582
_cell_angle_alpha  107.36540
_cell_angle_beta   90.00029
_cell_angle_gamma  89.99891
_cell_volume       138.88535
_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 0.75230 0.00308 0.81633 1.00000
  Ce2 Ce 0.25224 0.00460 0.18691 1.00000
  Er1 Er 0.75224 0.56395 0.29455 1.00000
  Er2 Er 0.25226 0.44376 0.70869 1.00000
  Co1 Co 0.75219 0.13943 0.44228 1.00000
  Co2 Co 0.25223 0.86832 0.56093 1.00000
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