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Ce2Si7Pd12

Alexandria ALEX

Alex-ID: agm025340163 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ce2Si7Pd12
Alex-ID
agm025340163
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
337.17
ų
Cell a
9.9539
Å
Cell b
9.9539
Å
Cell c
3.9295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Si7Pd12
Ce
2.00 · 9.5%
Si
7.00 · 33.3%
Pd
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7841
eV/atom
Corrected total energy
-128.6100
eV
Raw total energy
-128.6100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.3850
Total magnetisation
0.9889
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

Ce2Si7Pd12

Computed at

2024-12-09 17:28:06

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: agm025340163).

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 agm025340163
data_agm025340163
_cell_length_a     9.95389
_cell_length_b     9.95389
_cell_length_c     3.92946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.17038
_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
  Ce2 Ce 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.50000 1.00000
  Si2 Si 0.04613 0.26242 0.50000 1.00000
  Si3 Si 0.73758 0.78371 0.50000 1.00000
  Si4 Si 0.21629 0.95387 0.50000 1.00000
  Si5 Si 0.62456 0.07079 0.00000 1.00000
  Si6 Si 0.92921 0.55377 0.00000 1.00000
  Si7 Si 0.44623 0.37544 0.00000 1.00000
  Pd1 Pd 0.89661 0.28352 0.00000 1.00000
  Pd2 Pd 0.71648 0.61309 0.00000 1.00000
  Pd3 Pd 0.38691 0.10339 0.00000 1.00000
  Pd4 Pd 0.23820 0.44244 0.00000 1.00000
  Pd5 Pd 0.55756 0.79576 0.00000 1.00000
  Pd6 Pd 0.20424 0.76180 0.00000 1.00000
  Pd7 Pd 0.06021 0.51257 0.50000 1.00000
  Pd8 Pd 0.48743 0.54764 0.50000 1.00000
  Pd9 Pd 0.45236 0.93979 0.50000 1.00000
  Pd10 Pd 0.77430 0.04390 0.50000 1.00000
  Pd11 Pd 0.95610 0.73040 0.50000 1.00000
  Pd12 Pd 0.26960 0.22570 0.50000 1.00000
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