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Ce8Pt6Br

Alexandria ALEX

Alex-ID: agm072425183 · Space group: R-3 (#148)

Basic Information

Formula
Ce8Pt6Br
Alex-ID
agm072425183
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
392.00
ų
Cell a
7.7276
Å
Cell b
7.7276
Å
Cell c
7.7276
Å
α angle
69.66
°
β angle
69.66
°
γ angle
69.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Pt6Br
Ce
8.00 · 53.3%
Pt
6.00 · 40.0%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.9282
eV/atom
Corrected total energy
-99.5950
eV
Raw total energy
-99.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
47.3086
Total magnetisation
6.9722
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ce2Br5 Ce CePt

Computed at

2024-10-05 12:06:25.415208

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: agm072425183).

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 agm072425183
data_agm072425183
_cell_length_a     7.72764
_cell_length_b     7.72764
_cell_length_c     7.72764
_cell_angle_alpha  69.66322
_cell_angle_beta   69.66322
_cell_angle_gamma  69.66322
_cell_volume       392.00384
_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 0.32149 0.32149 0.32149 1.00000
  Ce2 Ce 0.67851 0.67851 0.67851 1.00000
  Ce3 Ce 0.80997 0.12220 0.36642 1.00000
  Ce4 Ce 0.36642 0.80997 0.12220 1.00000
  Ce5 Ce 0.12220 0.36642 0.80997 1.00000
  Ce6 Ce 0.19003 0.87780 0.63358 1.00000
  Ce7 Ce 0.63358 0.19003 0.87780 1.00000
  Ce8 Ce 0.87780 0.63358 0.19003 1.00000
  Pt1 Pt 0.06742 0.68314 0.45725 1.00000
  Pt2 Pt 0.45725 0.06742 0.68314 1.00000
  Pt3 Pt 0.68314 0.45725 0.06742 1.00000
  Pt4 Pt 0.93258 0.31686 0.54275 1.00000
  Pt5 Pt 0.54275 0.93258 0.31686 1.00000
  Pt6 Pt 0.31686 0.54275 0.93258 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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