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CeSi3Tc2

Alexandria ALEX

Alex-ID: agm003409554 · Space group: Cmcm (#63)

Basic Information

Formula
CeSi3Tc2
Alex-ID
agm003409554
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.86
ų
Cell a
5.7903
Å
Cell b
6.0100
Å
Cell c
6.0100
Å
α angle
104.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSi3Tc2
Ce
2.00 · 16.7%
Si
6.00 · 50.0%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.5550
eV/atom
Corrected total energy
-92.5293
eV
Raw total energy
-92.5293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.9046
Total magnetisation
0.8336
μB

Additional Information

Prototype ID

AB2C3_456_spg63

Decomposition

SiTc Ce2Si5Tc3

Computed at

2022-02-14 16:09:14.770733

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: agm003409554).

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 agm003409554
data_agm003409554
_cell_length_a     5.79029
_cell_length_b     6.00998
_cell_length_c     6.00998
_cell_angle_alpha  104.07767
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.86281
_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 0.25000 0.34004 0.34004 1.00000
  Ce2 Ce 0.75000 0.65996 0.65996 1.00000
  Si1 Si 0.75000 0.46295 0.11581 1.00000
  Si2 Si 0.75000 0.11581 0.46295 1.00000
  Si3 Si 0.25000 0.53705 0.88419 1.00000
  Si4 Si 0.75000 0.05896 0.05896 1.00000
  Si5 Si 0.25000 0.94104 0.94104 1.00000
  Si6 Si 0.25000 0.88419 0.53705 1.00000
  Tc1 Tc 0.50000 0.79601 0.20399 1.00000
  Tc2 Tc 0.00000 0.79601 0.20399 1.00000
  Tc3 Tc 0.00000 0.20399 0.79601 1.00000
  Tc4 Tc 0.50000 0.20399 0.79601 1.00000
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