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Ce2AlPt6

Alexandria ALEX

Alex-ID: agm005752103 · Space group: C2/m (#12)

Basic Information

Formula
Ce2AlPt6
Alex-ID
agm005752103
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.97
ų
Cell a
5.6778
Å
Cell b
5.6343
Å
Cell c
6.3017
Å
α angle
77.95
°
β angle
90.00
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlPt6
Ce
2.00 · 22.2%
Al
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.9897
eV/atom
Corrected total energy
-61.0484
eV
Raw total energy
-61.0484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
11.8756
Total magnetisation
0.9832
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Ce2AlPt6

Computed at

2023-07-06 10:47:45.929718

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: agm005752103).

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 agm005752103
data_agm005752103
_cell_length_a     5.67784
_cell_length_b     5.63430
_cell_length_c     6.30167
_cell_angle_alpha  77.95291
_cell_angle_beta   90.00000
_cell_angle_gamma  120.25596
_cell_volume       168.97412
_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 0.64360 0.28721 0.15099 1.00000
  Ce2 Ce 0.35640 0.71279 0.84901 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87570 0.26311 0.68887 1.00000
  Pt2 Pt 0.87608 0.75216 0.69756 1.00000
  Pt3 Pt 0.38741 0.26311 0.68887 1.00000
  Pt4 Pt 0.12430 0.73689 0.31113 1.00000
  Pt5 Pt 0.12392 0.24784 0.30244 1.00000
  Pt6 Pt 0.61259 0.73689 0.31113 1.00000
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