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CeGa2Si2Pt7

Alexandria ALEX

Alex-ID: agm004591120 · Space group: C2/m (#12)

Basic Information

Formula
CeGa2Si2Pt7
Alex-ID
agm004591120
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.00
ų
Cell a
4.0680
Å
Cell b
3.9871
Å
Cell c
13.8175
Å
α angle
85.63
°
β angle
81.52
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2Si2Pt7
Ce
1.00 · 8.3%
Ga
2.00 · 16.7%
Si
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-0.6415
eV/atom
Corrected total energy
-73.1532
eV
Raw total energy
-73.1532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.4095
Total magnetisation
0.2813
μB

Additional Information

Prototype ID

AB2C2D7_258_spg12

Decomposition

Ce2(GaPt3)3 CeSiPt3 Ce3Si11Pt23 GaPt

Computed at

2022-06-26 05:55:28.970863

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: agm004591120).

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 agm004591120
data_agm004591120
_cell_length_a     4.06800
_cell_length_b     3.98708
_cell_length_c     13.81749
_cell_angle_alpha  85.62756
_cell_angle_beta   81.51625
_cell_angle_gamma  90.04604
_cell_volume       220.99803
_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
  Ga1 Ga 0.79007 0.04677 0.42042 1.00000
  Ga2 Ga 0.20993 0.95323 0.57958 1.00000
  Si1 Si 0.63139 0.56848 0.73696 1.00000
  Si2 Si 0.36861 0.43152 0.26304 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.28382 0.41962 0.43360 1.00000
  Pt3 Pt 0.71618 0.58038 0.56640 1.00000
  Pt4 Pt 0.91757 0.45414 0.16533 1.00000
  Pt5 Pt 0.41813 0.95634 0.16406 1.00000
  Pt6 Pt 0.58187 0.04366 0.83594 1.00000
  Pt7 Pt 0.08243 0.54586 0.83467 1.00000
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