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CeAuI

Alexandria ALEX

Alex-ID: agm005678136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeAuI
Alex-ID
agm005678136
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.77
ų
Cell a
4.7906
Å
Cell b
4.7906
Å
Cell c
11.0719
Å
α angle
89.53
°
β angle
102.97
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAuI
Ce
2.00 · 33.3%
Au
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.9313
eV/atom
Corrected total energy
-27.1106
eV
Raw total energy
-27.1106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
11.6794
Total magnetisation
1.9899
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

CeAu2 Ce2I5 Ce7Au10

Computed at

2023-06-17 17:33:28.440324

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: agm005678136).

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 agm005678136
data_agm005678136
_cell_length_a     4.79056
_cell_length_b     4.79056
_cell_length_c     11.07193
_cell_angle_alpha  89.53077
_cell_angle_beta   102.96991
_cell_angle_gamma  120.01353
_cell_volume       212.77269
_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 0.89729 0.45203 0.34932 1.00000
  Ce2 Ce 0.10271 0.54797 0.65068 1.00000
  Au1 Au 0.33022 0.16517 0.49539 1.00000
  Au2 Au 0.66978 0.83483 0.50461 1.00000
  I1 I 0.55746 0.27205 0.82950 1.00000
  I2 I 0.44254 0.72795 0.17050 1.00000
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