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Tb3FeSi6

Alexandria ALEX

Alex-ID: agm005267933 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tb3FeSi6
Alex-ID
agm005267933
Elements
3
Sites
20
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
381.94
ų
Cell a
23.5536
Å
Cell b
23.5536
Å
Cell c
4.0093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
170.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3FeSi6
Tb
6.00 · 30.0%
Fe
2.00 · 10.0%
Si
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.5054
eV/atom
Corrected total energy
-119.9028
eV
Raw total energy
-119.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
12.5956
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB3C6_1584_spg38

Decomposition

TbFeSi2 Tb10Si17 FeSi2

Computed at

2023-05-08 16:24:31.758819

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: agm005267933).

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 agm005267933
data_agm005267933
_cell_length_a     23.55363
_cell_length_b     23.55363
_cell_length_c     4.00927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  170.11237
_cell_volume       381.93809
_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 0.03458 0.96542 0.00000 1.00000
  Tb2 Tb 0.70349 0.29651 0.00000 1.00000
  Tb3 Tb 0.37051 0.62949 0.00000 1.00000
  Tb4 Tb 0.62954 0.37046 0.50000 1.00000
  Tb5 Tb 0.29975 0.70025 0.50000 1.00000
  Tb6 Tb 0.96077 0.03923 0.50000 1.00000
  Fe1 Fe 0.58184 0.41816 0.00000 1.00000
  Fe2 Fe 0.25095 0.74905 0.00000 1.00000
  Si1 Si 0.15382 0.84618 0.00000 1.00000
  Si2 Si 0.82174 0.17826 0.00000 1.00000
  Si3 Si 0.48295 0.51705 0.00000 1.00000
  Si4 Si 0.51100 0.48900 0.50000 1.00000
  Si5 Si 0.18166 0.81834 0.50000 1.00000
  Si6 Si 0.85038 0.14962 0.50000 1.00000
  Si7 Si 0.10087 0.89913 0.00000 1.00000
  Si8 Si 0.76992 0.23008 0.00000 1.00000
  Si9 Si 0.43339 0.56661 0.00000 1.00000
  Si10 Si 0.56309 0.43691 0.50000 1.00000
  Si11 Si 0.23348 0.76652 0.50000 1.00000
  Si12 Si 0.89958 0.10042 0.50000 1.00000
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