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Ce(SiPt3)4

Alexandria ALEX

Alex-ID: agm003589413 · Space group: Im-3 (#204)

Basic Information

Formula
Ce(SiPt3)4
Alex-ID
agm003589413
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
299.21
ų
Cell a
7.2979
Å
Cell b
7.2979
Å
Cell c
7.2979
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SiPt3)4
Ce
1.00 · 5.9%
Si
4.00 · 23.5%
Pt
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2964
eV/atom
Formation energy
-0.4323
eV/atom
Corrected total energy
-108.0309
eV
Raw total energy
-108.0309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2799
Total magnetisation
0.5996
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

CeSiPt5 CePt5 SiPt2

Computed at

2022-04-04 02:20:29.964886

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: agm003589413).

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 agm003589413
data_agm003589413
_cell_length_a     7.29789
_cell_length_b     7.29789
_cell_length_c     7.29789
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       299.20589
_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 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.50000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.83833 0.34054 0.17887 1.00000
  Pt2 Pt 0.34054 0.50221 0.16167 1.00000
  Pt3 Pt 0.82113 0.16167 0.65946 1.00000
  Pt4 Pt 0.34054 0.17887 0.83833 1.00000
  Pt5 Pt 0.17887 0.83833 0.34054 1.00000
  Pt6 Pt 0.65946 0.49779 0.83833 1.00000
  Pt7 Pt 0.50221 0.16167 0.34054 1.00000
  Pt8 Pt 0.49779 0.83833 0.65946 1.00000
  Pt9 Pt 0.65946 0.82113 0.16167 1.00000
  Pt10 Pt 0.83833 0.65946 0.49779 1.00000
  Pt11 Pt 0.16167 0.34054 0.50221 1.00000
  Pt12 Pt 0.16167 0.65946 0.82113 1.00000
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