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Tb3Co3Si8

Alexandria ALEX

Alex-ID: agm005686484 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Co3Si8
Alex-ID
agm005686484
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.35
ų
Cell a
4.0304
Å
Cell b
7.6683
Å
Cell c
8.3445
Å
α angle
62.94
°
β angle
76.02
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Co3Si8
Tb
3.00 · 21.4%
Co
3.00 · 21.4%
Si
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-0.5223
eV/atom
Corrected total energy
-85.9647
eV
Raw total energy
-85.9647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
7.9669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Tb3Co3Si7 TbCoSi3

Computed at

2023-06-29 11:03:10.254434

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: agm005686484).

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 agm005686484
data_agm005686484
_cell_length_a     4.03040
_cell_length_b     7.66830
_cell_length_c     8.34448
_cell_angle_alpha  62.94213
_cell_angle_beta   76.02484
_cell_angle_gamma  74.76395
_cell_volume       219.35370
_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
  Tb1 Tb 0.29267 0.75536 0.65929 1.00000
  Tb2 Tb 0.70733 0.24464 0.34071 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.67689 0.65642 0.98980 1.00000
  Co3 Co 0.32311 0.34358 0.01020 1.00000
  Si1 Si 0.10986 0.16396 0.61632 1.00000
  Si2 Si 0.89014 0.83604 0.38368 1.00000
  Si3 Si 0.85456 0.43475 0.85614 1.00000
  Si4 Si 0.14544 0.56525 0.14386 1.00000
  Si5 Si 0.52217 0.66841 0.28725 1.00000
  Si6 Si 0.47783 0.33159 0.71275 1.00000
  Si7 Si 0.36500 0.02568 0.24432 1.00000
  Si8 Si 0.63500 0.97432 0.75568 1.00000
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