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CeErCoI

Alexandria ALEX

Alex-ID: agm005201585 · Space group: R3m (#160)

Basic Information

Formula
CeErCoI
Alex-ID
agm005201585
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
106.81
ų
Cell a
3.9500
Å
Cell b
3.9503
Å
Cell c
8.2303
Å
α angle
89.97
°
β angle
103.89
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErCoI
Ce
1.00 · 25.0%
Er
1.00 · 25.0%
Co
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.5779
eV/atom
Corrected total energy
-21.4822
eV
Raw total energy
-21.4822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
5.2631
Total magnetisation
0.4557
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Ce(ErCo)2 CeI2

Computed at

2022-07-10 11:08:26.555454

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: agm005201585).

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 agm005201585
data_agm005201585
_cell_length_a     3.94995
_cell_length_b     3.95026
_cell_length_c     8.23034
_cell_angle_alpha  89.96568
_cell_angle_beta   103.89006
_cell_angle_gamma  120.04958
_cell_volume       106.81083
_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 0.08327 0.94012 0.03867 1.00000
  Er1 Er 0.51425 0.15491 0.68415 1.00000
  Co1 Co 0.30967 0.55241 0.87731 1.00000
  I1 I 0.97072 0.38335 0.36953 1.00000
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