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CaCePt

Alexandria ALEX

Alex-ID: agm005677207 · Space group: P-62m (#189)

Basic Information

Formula
CaCePt
Alex-ID
agm005677207
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
469.57
ų
Cell a
7.4502
Å
Cell b
8.9058
Å
Cell c
8.9058
Å
α angle
66.62
°
β angle
65.27
°
γ angle
65.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCePt
Ca
6.00 · 33.3%
Ce
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.6853
eV/atom
Corrected total energy
-96.4783
eV
Raw total energy
-96.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
37.3852
Total magnetisation
6.9216
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Ca5Pt2 CePt Ce

Computed at

2023-06-17 02:07:12.800518

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: agm005677207).

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 agm005677207
data_agm005677207
_cell_length_a     7.45021
_cell_length_b     8.90579
_cell_length_c     8.90579
_cell_angle_alpha  66.62492
_cell_angle_beta   65.27401
_cell_angle_gamma  65.27401
_cell_volume       469.57090
_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
  Ca1 Ca 0.17610 0.03845 0.53845 1.00000
  Ca2 Ca 0.75301 0.96155 0.46155 1.00000
  Ca3 Ca 0.33033 0.75005 0.25005 1.00000
  Ca4 Ca 0.33044 0.24995 0.74995 1.00000
  Ca5 Ca 0.75350 0.46142 0.96142 1.00000
  Ca6 Ca 0.17635 0.53858 0.03858 1.00000
  Ce1 Ce 0.99712 1.00000 0.00000 1.00000
  Ce2 Ce 0.99712 0.50000 0.50000 1.00000
  Ce3 Ce 0.75355 0.37795 0.37791 1.00000
  Ce4 Ce 0.50940 0.62205 0.62209 1.00000
  Ce5 Ce 0.50940 0.12209 0.12205 1.00000
  Ce6 Ce 0.75355 0.87791 0.87795 1.00000
  Pt1 Pt 0.75301 0.24997 0.74997 1.00000
  Pt2 Pt 0.75295 0.75003 0.25003 1.00000
  Pt3 Pt 0.08695 0.16647 0.16649 1.00000
  Pt4 Pt 0.41992 0.83353 0.83351 1.00000
  Pt5 Pt 0.41992 0.33351 0.33353 1.00000
  Pt6 Pt 0.08695 0.66649 0.66647 1.00000
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