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CaCe2Pt9

Alexandria ALEX

Alex-ID: agm003537397 · Space group: R-3m (#166)

Basic Information

Formula
CaCe2Pt9
Alex-ID
agm003537397
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.24
ų
Cell a
5.4467
Å
Cell b
5.4467
Å
Cell c
9.4604
Å
α angle
73.27
°
β angle
73.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2Pt9
Ca
1.00 · 8.3%
Ce
2.00 · 16.7%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.8044
eV/atom
Corrected total energy
-78.3146
eV
Raw total energy
-78.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3341
Total magnetisation
1.2149
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

CaPt3 CePt3

Computed at

2022-03-18 19:17:02.073270

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: agm003537397).

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 agm003537397
data_agm003537397
_cell_length_a     5.44673
_cell_length_b     5.44673
_cell_length_c     9.46036
_cell_angle_alpha  73.26946
_cell_angle_beta   73.26946
_cell_angle_gamma  60.00000
_cell_volume       229.23715
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.86114 0.86114 0.41659 1.00000
  Ce2 Ce 0.13886 0.13886 0.58341 1.00000
  Pt1 Pt 0.66747 0.66747 0.99761 1.00000
  Pt2 Pt 0.33253 0.33253 0.00239 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.41317 0.41317 0.25431 1.00000
  Pt5 Pt 0.91935 0.41317 0.25431 1.00000
  Pt6 Pt 0.41317 0.91935 0.25431 1.00000
  Pt7 Pt 0.58683 0.58683 0.74569 1.00000
  Pt8 Pt 0.58683 0.08065 0.74569 1.00000
  Pt9 Pt 0.08065 0.58683 0.74569 1.00000
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