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CeScSi

Alexandria ALEX

Alex-ID: agm003200520 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CeScSi
Alex-ID
agm003200520
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.07
ų
Cell a
8.4805
Å
Cell b
8.4805
Å
Cell c
8.4805
Å
α angle
151.11
°
β angle
151.11
°
γ angle
41.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeScSi
Ce
2.00 · 33.3%
Sc
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.5393
eV/atom
Corrected total energy
-38.6129
eV
Raw total energy
-38.6129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.9959
Total magnetisation
3.4963
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Sc5Si3 Ce2Sc3Si4 Ce

Computed at

2021-12-03 05:37:42.405888

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: agm003200520).

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 agm003200520
data_agm003200520
_cell_length_a     8.48045
_cell_length_b     8.48045
_cell_length_c     8.48045
_cell_angle_alpha  151.10742
_cell_angle_beta   151.10742
_cell_angle_gamma  41.31821
_cell_volume       142.06807
_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 0.67916 0.67916 0.00000 1.00000
  Ce2 Ce 0.32084 0.32084 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.87718 0.87718 0.00000 1.00000
  Si2 Si 0.12282 0.12282 0.00000 1.00000
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