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Ce3Ga3Co2Pt

Alexandria ALEX

Alex-ID: agm034771082 · Space group: P-6 (#174)

Basic Information

Formula
Ce3Ga3Co2Pt
Alex-ID
agm034771082
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
168.73
ų
Cell a
6.9832
Å
Cell b
6.9832
Å
Cell c
3.9953
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ga3Co2Pt
Ce
3.00 · 33.3%
Ga
3.00 · 33.3%
Co
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.6767
eV/atom
Corrected total energy
-53.3154
eV
Raw total energy
-53.3154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

CeGaCo CeGaPt

Computed at

2025-01-20 15:30:19

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: agm034771082).

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 agm034771082
data_agm034771082
_cell_length_a     6.98315
_cell_length_b     6.98315
_cell_length_c     3.99531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.72675
_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 0.07146 0.75255 0.50000 1.00000
  Ce2 Ce 0.68109 0.92854 0.50000 1.00000
  Ce3 Ce 0.24745 0.31891 0.50000 1.00000
  Ga1 Ga 0.89735 0.32920 0.00000 1.00000
  Ga2 Ga 0.43186 0.10265 0.00000 1.00000
  Ga3 Ga 0.67080 0.56814 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
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