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CeReSi2Tc

Alexandria ALEX

Alex-ID: agm005019744 · Space group: I-4m2 (#119)

Basic Information

Formula
CeReSi2Tc
Alex-ID
agm005019744
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
88.10
ų
Cell a
4.1619
Å
Cell b
4.1619
Å
Cell c
5.8761
Å
α angle
110.74
°
β angle
110.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeReSi2Tc
Ce
1.00 · 20.0%
Re
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.5309
eV/atom
Corrected total energy
-42.2485
eV
Raw total energy
-42.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1525
Total magnetisation
0.4236
μB

Additional Information

Prototype ID

ABCD2_3_spg107

Decomposition

Ce2Si5Tc3 Ce(Re2Si)2 CeSiTc

Computed at

2022-07-05 03:41:23.591097

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: agm005019744).

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 agm005019744
data_agm005019744
_cell_length_a     4.16186
_cell_length_b     4.16186
_cell_length_c     5.87607
_cell_angle_alpha  110.74054
_cell_angle_beta   110.74054
_cell_angle_gamma  90.00000
_cell_volume       88.09536
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.62334 0.62334 0.24669 1.00000
  Si2 Si 0.37666 0.37666 0.75331 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
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