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Ce3Si4Tc

Alexandria ALEX

Alex-ID: agm003550106 · Space group: Immm (#71)

Basic Information

Formula
Ce3Si4Tc
Alex-ID
agm003550106
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
179.82
ų
Cell a
4.3994
Å
Cell b
6.1389
Å
Cell c
7.6544
Å
α angle
113.64
°
β angle
106.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si4Tc
Ce
3.00 · 37.5%
Si
4.00 · 50.0%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.4648
eV/atom
Corrected total energy
-53.5778
eV
Raw total energy
-53.5778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.2601
Total magnetisation
0.0687
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

CeSi Ce2Si5Tc3

Computed at

2022-03-23 02:48:52.947450

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: agm003550106).

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 agm003550106
data_agm003550106
_cell_length_a     4.39940
_cell_length_b     6.13892
_cell_length_c     7.65445
_cell_angle_alpha  113.64091
_cell_angle_beta   106.70090
_cell_angle_gamma  90.00000
_cell_volume       179.81916
_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 0.17273 0.17273 0.34545 1.00000
  Ce2 Ce 0.82727 0.82727 0.65455 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.37897 0.57465 0.75794 1.00000
  Si2 Si 0.62103 0.42535 0.24206 1.00000
  Si3 Si 0.62103 0.81671 0.24206 1.00000
  Si4 Si 0.37897 0.18329 0.75794 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
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