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Ce5SiSb3

Alexandria ALEX

Alex-ID: agm005966481 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ce5SiSb3
Alex-ID
agm005966481
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
490.45
ų
Cell a
6.3700
Å
Cell b
9.4289
Å
Cell c
9.4289
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5SiSb3
Ce
10.00 · 55.6%
Si
2.00 · 11.1%
Sb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9017
eV/atom
Corrected total energy
-111.1490
eV
Raw total energy
-111.1490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.0837
Total magnetisation
9.3725
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Ce5SiSb3

Computed at

2023-08-01 09:12:58.941737

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: agm005966481).

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 agm005966481
data_agm005966481
_cell_length_a     6.37000
_cell_length_b     9.42889
_cell_length_c     9.42889
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.44623
_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 0.33333 0.66667 1.00000
  Ce2 Ce 0.50000 0.66667 0.33333 1.00000
  Ce3 Ce 0.00000 0.66667 0.33333 1.00000
  Ce4 Ce 0.50000 0.33333 0.66667 1.00000
  Ce5 Ce 0.75000 0.74103 1.00000 1.00000
  Ce6 Ce 0.75000 0.25897 0.25897 1.00000
  Ce7 Ce 0.75000 0.00000 0.74103 1.00000
  Ce8 Ce 0.25000 0.25897 0.00000 1.00000
  Ce9 Ce 0.25000 0.74103 0.74103 1.00000
  Ce10 Ce 0.25000 0.00000 0.25897 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75000 0.38501 0.00000 1.00000
  Sb2 Sb 0.75000 0.61499 0.61499 1.00000
  Sb3 Sb 0.75000 0.00000 0.38501 1.00000
  Sb4 Sb 0.25000 0.61499 1.00000 1.00000
  Sb5 Sb 0.25000 0.38501 0.38501 1.00000
  Sb6 Sb 0.25000 0.00000 0.61499 1.00000
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