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Ce3Cu5Pt

Alexandria ALEX

Alex-ID: agm072395543 · Space group: R32 (#155)

Basic Information

Formula
Ce3Cu5Pt
Alex-ID
agm072395543
Elements
3
Sites
9
Space group
R32 (#155)
Crystal system
trigonal
Volume
172.39
ų
Cell a
5.5802
Å
Cell b
5.5788
Å
Cell c
5.5780
Å
α angle
85.92
°
β angle
85.92
°
γ angle
85.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cu5Pt
Ce
3.00 · 33.3%
Cu
5.00 · 55.6%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2911
eV/atom
Corrected total energy
-47.3088
eV
Raw total energy
-47.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
15.5167
Total magnetisation
0.7953
μB

Additional Information

Prototype ID

AB3C5_1181_spg1

Decomposition

CeCu3 CeCu2 CePt

Computed at

2024-09-24 06:35:41.524784

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: agm072395543).

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 agm072395543
data_agm072395543
_cell_length_a     5.58023
_cell_length_b     5.57878
_cell_length_c     5.57800
_cell_angle_alpha  85.92326
_cell_angle_beta   85.92439
_cell_angle_gamma  85.93575
_cell_volume       172.39212
_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 0.54145 0.82454 0.16648 1.00000
  Ce2 Ce 0.19952 0.48182 0.85133 1.00000
  Ce3 Ce 0.88370 0.13998 0.50881 1.00000
  Cu1 Cu 0.38475 0.32560 0.35228 1.00000
  Cu2 Cu 0.04166 0.63676 0.35484 1.00000
  Cu3 Cu 0.69878 0.63951 0.66637 1.00000
  Cu4 Cu 0.38691 0.98186 0.66252 1.00000
  Cu5 Cu 0.69633 0.32798 0.00951 1.00000
  Pt1 Pt 0.04143 0.98186 0.00856 1.00000
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