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CePtI

Alexandria ALEX

Alex-ID: agm005678024 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CePtI
Alex-ID
agm005678024
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.93
ų
Cell a
4.3652
Å
Cell b
4.3652
Å
Cell c
12.2538
Å
α angle
90.17
°
β angle
100.08
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePtI
Ce
2.00 · 33.3%
Pt
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-1.1364
eV/atom
Corrected total energy
-33.9625
eV
Raw total energy
-33.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5354
Total magnetisation
2.0465
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

Ce3Pt4 Ce3Pt5 CeI3

Computed at

2023-06-19 10:17:33.035868

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: agm005678024).

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 agm005678024
data_agm005678024
_cell_length_a     4.36515
_cell_length_b     4.36515
_cell_length_c     12.25380
_cell_angle_alpha  90.16917
_cell_angle_beta   100.08260
_cell_angle_gamma  120.01742
_cell_volume       197.92545
_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 0.89240 0.44471 0.33711 1.00000
  Ce2 Ce 0.10760 0.55529 0.66289 1.00000
  Pt1 Pt 0.30411 0.15164 0.45575 1.00000
  Pt2 Pt 0.69589 0.84836 0.54425 1.00000
  I1 I 0.55803 0.28214 0.84017 1.00000
  I2 I 0.44197 0.71786 0.15983 1.00000
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