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Ce2CuPt3

Alexandria ALEX

Alex-ID: agm005693151 · Space group: R-3m (#166)

Basic Information

Formula
Ce2CuPt3
Alex-ID
agm005693151
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.44
ų
Cell a
5.3049
Å
Cell b
5.3049
Å
Cell c
5.3049
Å
α angle
63.37
°
β angle
63.37
°
γ angle
63.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CuPt3
Ce
2.00 · 33.3%
Cu
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.8184
eV/atom
Corrected total energy
-39.2022
eV
Raw total energy
-39.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.5364
Total magnetisation
1.7034
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ce3Pt4 Ce3Pt5 Cu

Computed at

2023-08-17 15:13:08.017415

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: agm005693151).

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 agm005693151
data_agm005693151
_cell_length_a     5.30487
_cell_length_b     5.30487
_cell_length_c     5.30487
_cell_angle_alpha  63.37060
_cell_angle_beta   63.37060
_cell_angle_gamma  63.37060
_cell_volume       113.43837
_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 0.37792 0.37792 0.37792 1.00000
  Ce2 Ce 0.62208 0.62208 0.62208 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
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