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CeSi2TcPt

Alexandria ALEX

Alex-ID: agm045309342 · Space group: I-4m2 (#119)

Basic Information

Formula
CeSi2TcPt
Alex-ID
agm045309342
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
87.61
ų
Cell a
5.8164
Å
Cell b
5.8164
Å
Cell c
5.8164
Å
α angle
137.86
°
β angle
137.86
°
γ angle
61.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSi2TcPt
Ce
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9000
eV/atom
Corrected total energy
-37.7340
eV
Raw total energy
-37.7340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.4871
Total magnetisation
0.4162
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

CeSi2TcPt

Computed at

2025-04-14 00:15:09

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: agm045309342).

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 agm045309342
data_agm045309342
_cell_length_a     5.81636
_cell_length_b     5.81636
_cell_length_c     5.81636
_cell_angle_alpha  137.85621
_cell_angle_beta   137.85621
_cell_angle_gamma  61.12328
_cell_volume       87.60921
_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 0.75000 0.50000 1.00000
  Si1 Si 0.87427 0.37427 0.50000 1.00000
  Si2 Si 0.62573 0.12573 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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