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Ce2Si4Tc3

Alexandria ALEX

Alex-ID: agm005679563 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2Si4Tc3
Alex-ID
agm005679563
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
302.14
ų
Cell a
7.0185
Å
Cell b
6.8255
Å
Cell c
6.7565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Si4Tc3
Ce
4.00 · 22.2%
Si
8.00 · 44.4%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.6534
eV/atom
Corrected total energy
-141.0776
eV
Raw total energy
-141.0776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3353
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Ce(SiTc2)2 CeSiTc Ce2Si5Tc3

Computed at

2023-06-28 09:15:42.289308

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: agm005679563).

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 agm005679563
data_agm005679563
_cell_length_a     7.01848
_cell_length_b     6.82550
_cell_length_c     6.75649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.01379
_cell_volume       302.14104
_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 0.55010 0.18515 0.34047 1.00000
  Ce2 Ce 0.94990 0.81485 0.84047 1.00000
  Ce3 Ce 0.44990 0.81485 0.65953 1.00000
  Ce4 Ce 0.05010 0.18515 0.15953 1.00000
  Si1 Si 0.88165 0.10833 0.56083 1.00000
  Si2 Si 0.61835 0.89167 0.06083 1.00000
  Si3 Si 0.11835 0.89167 0.43917 1.00000
  Si4 Si 0.38165 0.10833 0.93917 1.00000
  Si5 Si 0.86697 0.51475 0.15024 1.00000
  Si6 Si 0.63303 0.48525 0.65024 1.00000
  Si7 Si 0.13303 0.48525 0.84976 1.00000
  Si8 Si 0.36697 0.51475 0.34976 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.75883 0.24524 0.85894 1.00000
  Tc4 Tc 0.74117 0.75476 0.35894 1.00000
  Tc5 Tc 0.24117 0.75476 0.14106 1.00000
  Tc6 Tc 0.25883 0.24524 0.64106 1.00000
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