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Ce4SiAsSe2

Alexandria ALEX

Alex-ID: agm004814751 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce4SiAsSe2
Alex-ID
agm004814751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.79
ų
Cell a
4.2192
Å
Cell b
7.2884
Å
Cell c
7.3075
Å
α angle
70.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SiAsSe2
Ce
4.00 · 50.0%
Si
1.00 · 12.5%
As
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.4277
eV/atom
Corrected total energy
-52.2104
eV
Raw total energy
-52.2104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.1560
Total magnetisation
3.2753
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ce2AsSe Ce4SiSe3 CeSi

Computed at

2022-07-20 19:56:02.583875

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: agm004814751).

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 agm004814751
data_agm004814751
_cell_length_a     4.21920
_cell_length_b     7.28839
_cell_length_c     7.30750
_cell_angle_alpha  70.47291
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       211.78933
_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 0.74361 0.75006 1.00000
  Ce2 Ce 1.00000 0.25639 0.24994 1.00000
  Ce3 Ce 0.50000 0.74275 0.25432 1.00000
  Ce4 Ce 0.50000 0.25725 0.74568 1.00000
  Si1 Si 0.00000 0.49999 0.50000 1.00000
  As1 As 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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