Navigation

HEAS Data Platform · Materials Science Database

CeScSi

Alexandria ALEX

Alex-ID: agm005672370 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeScSi
Alex-ID
agm005672370
Elements
3
Sites
12
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
259.49
ų
Cell a
3.9868
Å
Cell b
3.9874
Å
Cell c
16.3232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeScSi
Ce
4.00 · 33.3%
Sc
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.5132
eV/atom
Corrected total energy
-76.9119
eV
Raw total energy
-76.9119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
17.3002
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_6918_spg129

Decomposition

Sc5Si3 Ce2Sc3Si4 Ce

Computed at

2023-06-18 11:20:58.219649

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: agm005672370).

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 agm005672370
data_agm005672370
_cell_length_a     3.98676
_cell_length_b     3.98742
_cell_length_c     16.32318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.48795
_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 0.25009 0.25000 0.49990 1.00000
  Ce2 Ce 0.24991 0.25000 0.99990 1.00000
  Ce3 Ce 0.74991 0.75000 0.50010 1.00000
  Ce4 Ce 0.75009 0.75000 0.00010 1.00000
  Sc1 Sc 0.25000 0.75000 0.68510 1.00000
  Sc2 Sc 0.25000 0.75000 0.18510 1.00000
  Sc3 Sc 0.75000 0.25000 0.31490 1.00000
  Sc4 Sc 0.75000 0.25000 0.81490 1.00000
  Si1 Si 0.25005 0.75000 0.85516 1.00000
  Si2 Si 0.24995 0.75000 0.35516 1.00000
  Si3 Si 0.74995 0.25000 0.14484 1.00000
  Si4 Si 0.75005 0.25000 0.64484 1.00000
Get direct link