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AcCeCoI

Alexandria ALEX

Alex-ID: agm005201576 · Space group: Cm (#8)

Basic Information

Formula
AcCeCoI
Alex-ID
agm005201576
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
124.33
ų
Cell a
4.1006
Å
Cell b
4.3423
Å
Cell c
8.6763
Å
α angle
89.98
°
β angle
105.52
°
γ angle
122.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeCoI
Ac
1.00 · 25.0%
Ce
1.00 · 25.0%
Co
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.5913
eV/atom
Corrected total energy
-21.0814
eV
Raw total energy
-21.0814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
5.0680
Total magnetisation
0.4959
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

CeCo AcI3 Ac

Computed at

2022-07-10 11:13:11.522851

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: agm005201576).

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 agm005201576
data_agm005201576
_cell_length_a     4.10055
_cell_length_b     4.34229
_cell_length_c     8.67631
_cell_angle_alpha  89.97587
_cell_angle_beta   105.51699
_cell_angle_gamma  122.00630
_cell_volume       124.32597
_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
  Ac1 Ac 0.52530 0.16066 0.68169 1.00000
  Ce1 Ce 0.02844 0.91237 0.04146 1.00000
  Co1 Co 0.37216 0.58412 0.90112 1.00000
  I1 I 0.95199 0.37365 0.34539 1.00000
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