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Ce2Cu3Pt

Alexandria ALEX

Alex-ID: agm017488501 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce2Cu3Pt
Alex-ID
agm017488501
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
230.97
ų
Cell a
4.4216
Å
Cell b
4.4216
Å
Cell c
13.6415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu3Pt
Ce
4.00 · 33.3%
Cu
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.3722
eV/atom
Corrected total energy
-65.3381
eV
Raw total energy
-65.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1274
Total magnetisation
0.1072
μB

Additional Information

Prototype ID

AB2C3_2330_spg12

Decomposition

CeCu3 CePt

Computed at

2025-04-13 18:38:48

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: agm017488501).

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 agm017488501
data_agm017488501
_cell_length_a     4.42159
_cell_length_b     4.42159
_cell_length_c     13.64155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.96789
_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 0.62354 1.00000
  Ce2 Ce 0.00000 0.00000 0.37646 1.00000
  Ce3 Ce 0.00000 0.00000 0.12354 1.00000
  Ce4 Ce 0.00000 0.00000 0.87646 1.00000
  Cu1 Cu 0.66667 0.33333 0.25000 1.00000
  Cu2 Cu 0.33333 0.66667 0.75000 1.00000
  Cu3 Cu 0.66667 0.33333 0.50102 1.00000
  Cu4 Cu 0.33333 0.66667 0.49898 1.00000
  Cu5 Cu 0.33333 0.66667 0.00102 1.00000
  Cu6 Cu 0.66667 0.33333 0.99898 1.00000
  Pt1 Pt 0.66667 0.33333 0.75000 1.00000
  Pt2 Pt 0.33333 0.66667 0.25000 1.00000
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