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Ce3(AlPt2)2

Alexandria ALEX

Alex-ID: agm005646920 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(AlPt2)2
Alex-ID
agm005646920
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.36
ų
Cell a
4.3579
Å
Cell b
6.0005
Å
Cell c
8.1550
Å
α angle
73.62
°
β angle
74.50
°
γ angle
68.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(AlPt2)2
Ce
3.00 · 33.3%
Al
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.0619
eV/atom
Corrected total energy
-59.2017
eV
Raw total energy
-59.2017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.8862
Total magnetisation
1.1488
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Ce3(AlPt)4 CeAlPt2 CePt

Computed at

2023-06-26 17:01:01.187879

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: agm005646920).

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 agm005646920
data_agm005646920
_cell_length_a     4.35794
_cell_length_b     6.00049
_cell_length_c     8.15504
_cell_angle_alpha  73.61914
_cell_angle_beta   74.50272
_cell_angle_gamma  68.70735
_cell_volume       187.36293
_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 0.36658 0.57281 0.69404 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.63342 0.42719 0.30596 1.00000
  Al1 Al 0.32853 0.99785 0.34509 1.00000
  Al2 Al 0.67147 0.00215 0.65491 1.00000
  Pt1 Pt 0.28976 0.34361 0.07688 1.00000
  Pt2 Pt 0.71024 0.65639 0.92312 1.00000
  Pt3 Pt 0.08098 0.24252 0.59552 1.00000
  Pt4 Pt 0.91902 0.75748 0.40448 1.00000
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