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Ce4Si6NiPt

Alexandria ALEX

Alex-ID: agm021985308 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ce4Si6NiPt
Alex-ID
agm021985308
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
239.64
ų
Cell a
8.1219
Å
Cell b
8.1219
Å
Cell c
4.1947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Si6NiPt
Ce
4.00 · 33.3%
Si
6.00 · 50.0%
Ni
1.00 · 8.3%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.8650
eV/atom
Corrected total energy
-78.5251
eV
Raw total energy
-78.5251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1235
Total magnetisation
2.3989
μB

Additional Information

Prototype ID

ABC4D6_24_spg187

Decomposition

Ce2Si3Pt Ce2Si3Ni

Computed at

2025-01-16 05:14:54

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: agm021985308).

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 agm021985308
data_agm021985308
_cell_length_a     8.12193
_cell_length_b     8.12193
_cell_length_c     4.19475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.63742
_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 0.50000 1.00000
  Ce2 Ce 0.00315 0.50157 0.50000 1.00000
  Ce3 Ce 0.49843 0.50157 0.50000 1.00000
  Ce4 Ce 0.49843 0.99685 0.50000 1.00000
  Si1 Si 0.65780 0.82890 0.00000 1.00000
  Si2 Si 0.17110 0.82890 0.00000 1.00000
  Si3 Si 0.17110 0.34220 0.00000 1.00000
  Si4 Si 0.32697 0.16349 0.00000 1.00000
  Si5 Si 0.83651 0.67303 0.00000 1.00000
  Si6 Si 0.83651 0.16349 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
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