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TmCoSi3

Alexandria ALEX

Alex-ID: agm005806882 · Space group: I4mm (#107)

Basic Information

Formula
TmCoSi3
Alex-ID
agm005806882
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
76.96
ų
Cell a
4.0228
Å
Cell b
4.0227
Å
Cell c
5.5414
Å
α angle
68.71
°
β angle
68.71
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCoSi3
Tm
1.00 · 20.0%
Co
1.00 · 20.0%
Si
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.6417
eV/atom
Corrected total energy
-31.0728
eV
Raw total energy
-31.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.4512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Tm2Co3Si5 CoSi2 Tm5(Co2Si7)2

Computed at

2023-07-05 19:09:53.404403

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: agm005806882).

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 agm005806882
data_agm005806882
_cell_length_a     4.02277
_cell_length_b     4.02274
_cell_length_c     5.54140
_cell_angle_alpha  68.71468
_cell_angle_beta   68.71467
_cell_angle_gamma  89.97948
_cell_volume       76.95977
_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
  Tm1 Tm 0.38316 0.18666 0.93900 1.00000
  Co1 Co 0.03721 0.84067 0.63067 1.00000
  Si1 Si 0.63997 0.94395 0.42503 1.00000
  Si2 Si 0.14045 0.44342 0.42502 1.00000
  Si3 Si 0.80697 0.61048 0.09141 1.00000
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