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Ce8OsPt3I4

Alexandria ALEX

Alex-ID: agm044369503 · Space group: R-3m (#166)

Basic Information

Formula
Ce8OsPt3I4
Alex-ID
agm044369503
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
489.23
ų
Cell a
9.3116
Å
Cell b
9.3116
Å
Cell c
9.3116
Å
α angle
53.88
°
β angle
53.88
°
γ angle
53.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8OsPt3I4
Ce
8.00 · 50.0%
Os
1.00 · 6.3%
Pt
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.9057
eV/atom
Corrected total energy
-97.6562
eV
Raw total energy
-97.6562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.4826
Total magnetisation
8.0462
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce6Os2Pt Ce4OsI5 Ce CePt

Computed at

2024-12-03 08:08:21

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: agm044369503).

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 agm044369503
data_agm044369503
_cell_length_a     9.31159
_cell_length_b     9.31159
_cell_length_c     9.31159
_cell_angle_alpha  53.87837
_cell_angle_beta   53.87837
_cell_angle_gamma  53.87837
_cell_volume       489.22840
_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 0.77563 0.25963 0.77563 1.00000
  Ce2 Ce 0.25963 0.77563 0.77563 1.00000
  Ce3 Ce 0.72972 0.72972 0.72972 1.00000
  Ce4 Ce 0.77563 0.77563 0.25963 1.00000
  Ce5 Ce 0.22437 0.22437 0.74037 1.00000
  Ce6 Ce 0.27028 0.27028 0.27028 1.00000
  Ce7 Ce 0.74037 0.22437 0.22437 1.00000
  Ce8 Ce 0.22437 0.74037 0.22437 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
  I3 I 0.50000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.50000 0.00000 1.00000
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