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Ce(AlPt)2

Alexandria ALEX

Alex-ID: agm003401166 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(AlPt)2
Alex-ID
agm003401166
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.40
ų
Cell a
4.1402
Å
Cell b
4.1402
Å
Cell c
6.3400
Å
α angle
109.06
°
β angle
109.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(AlPt)2
Ce
1.00 · 20.0%
Al
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.0622
eV/atom
Corrected total energy
-30.9122
eV
Raw total energy
-30.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8610
Total magnetisation
0.5609
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ce(AlPt)2

Computed at

2022-02-09 17:13:29.846452

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: agm003401166).

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 agm003401166
data_agm003401166
_cell_length_a     4.14023
_cell_length_b     4.14023
_cell_length_c     6.34002
_cell_angle_alpha  109.05744
_cell_angle_beta   109.05744
_cell_angle_gamma  90.00000
_cell_volume       96.39733
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.62036 0.62037 0.24073 1.00000
  Pt2 Pt 0.37964 0.37963 0.75927 1.00000
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