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Ce2Cu3Pt

Alexandria ALEX

Alex-ID: agm005809353 · Space group: Pmm2 (#25)

Basic Information

Formula
Ce2Cu3Pt
Alex-ID
agm005809353
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
117.36
ų
Cell a
3.5225
Å
Cell b
4.3783
Å
Cell c
7.6098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu3Pt
Ce
2.00 · 33.3%
Cu
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.3756
eV/atom
Corrected total energy
-32.6890
eV
Raw total energy
-32.6890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.0996
Total magnetisation
1.0590
μB

Additional Information

Prototype ID

AB2C3_138_spg25

Decomposition

CeCu3 CePt

Computed at

2023-08-17 14:18:32.191361

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: agm005809353).

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 agm005809353
data_agm005809353
_cell_length_a     3.52254
_cell_length_b     4.37826
_cell_length_c     7.60977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.36256
_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 0.50000 0.00804 1.00000
  Ce2 Ce 0.00000 0.00000 0.49193 1.00000
  Cu1 Cu 0.50000 0.00000 0.83038 1.00000
  Cu2 Cu 0.50000 0.00000 0.15311 1.00000
  Cu3 Cu 0.50000 0.50000 0.67928 1.00000
  Pt1 Pt 0.50000 0.50000 0.33726 1.00000
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