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Ce4Pt2I5

Alexandria ALEX

Alex-ID: agm005662610 · Space group: Immm (#71)

Basic Information

Formula
Ce4Pt2I5
Alex-ID
agm005662610
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
508.54
ų
Cell a
4.1541
Å
Cell b
8.8258
Å
Cell c
14.7030
Å
α angle
107.47
°
β angle
98.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pt2I5
Ce
4.00 · 36.4%
Pt
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-0.9849
eV/atom
Corrected total energy
-54.4958
eV
Raw total energy
-54.4958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
29.1087
Total magnetisation
0.7019
μB

Additional Information

Prototype ID

A2B4C5_234_spg71

Decomposition

Ce2I5 CePt

Computed at

2023-06-24 14:29:00.131520

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: agm005662610).

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 agm005662610
data_agm005662610
_cell_length_a     4.15412
_cell_length_b     8.82577
_cell_length_c     14.70297
_cell_angle_alpha  107.46578
_cell_angle_beta   98.12111
_cell_angle_gamma  90.00000
_cell_volume       508.53686
_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 1.00000 0.30575 1.00000 1.00000
  Ce2 Ce 0.64444 0.64444 0.28888 1.00000
  Ce3 Ce 0.00000 0.69425 0.00000 1.00000
  Ce4 Ce 0.35556 0.35556 0.71112 1.00000
  Pt1 Pt 0.45125 0.45125 0.90251 1.00000
  Pt2 Pt 0.54875 0.54875 0.09749 1.00000
  I1 I 0.82739 0.07476 0.65479 1.00000
  I2 I 0.82739 0.58003 0.65479 1.00000
  I3 I 0.17261 0.41997 0.34521 1.00000
  I4 I 0.17261 0.92524 0.34521 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
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