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CeErCo

Alexandria ALEX

Alex-ID: agm005652380 · Space group: P2_1/c (#14)

Basic Information

Formula
CeErCo
Alex-ID
agm005652380
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
294.41
ų
Cell a
6.8313
Å
Cell b
6.8582
Å
Cell c
7.0023
Å
α angle
63.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErCo
Ce
4.00 · 33.3%
Er
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-71.4796
eV
Raw total energy
-71.4796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
18.2316
Total magnetisation
0.1243
μB

Additional Information

Prototype ID

ABC_1198_spg14

Decomposition

CeEr2Co CeCo

Computed at

2023-06-17 06:59:02.813992

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: agm005652380).

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 agm005652380
data_agm005652380
_cell_length_a     6.83133
_cell_length_b     6.85815
_cell_length_c     7.00226
_cell_angle_alpha  63.82190
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.40784
_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 0.69772 0.76327 0.05060 1.00000
  Ce2 Ce 0.30228 0.23673 0.94940 1.00000
  Ce3 Ce 0.19772 0.23673 0.44940 1.00000
  Ce4 Ce 0.80228 0.76327 0.55060 1.00000
  Er1 Er 0.18172 0.71980 0.91673 1.00000
  Er2 Er 0.31828 0.71980 0.41673 1.00000
  Er3 Er 0.81828 0.28020 0.08327 1.00000
  Er4 Er 0.68172 0.28020 0.58327 1.00000
  Co1 Co 0.53131 0.51917 0.80743 1.00000
  Co2 Co 0.46869 0.48083 0.19257 1.00000
  Co3 Co 0.96869 0.51917 0.30743 1.00000
  Co4 Co 0.03131 0.48083 0.69257 1.00000
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