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Tb2InSi

Alexandria ALEX

Alex-ID: agm005777658 · Space group: Amm2 (#38)

Basic Information

Formula
Tb2InSi
Alex-ID
agm005777658
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
201.94
ų
Cell a
4.4004
Å
Cell b
6.7228
Å
Cell c
7.1720
Å
α angle
90.00
°
β angle
107.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2InSi
Tb
4.00 · 50.0%
In
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.5751
eV/atom
Corrected total energy
-39.5155
eV
Raw total energy
-39.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.7268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_957_spg63

Decomposition

TbIn TbSi

Computed at

2023-07-13 12:30:39.807342

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: agm005777658).

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 agm005777658
data_agm005777658
_cell_length_a     4.40042
_cell_length_b     6.72276
_cell_length_c     7.17195
_cell_angle_alpha  90.00000
_cell_angle_beta   107.86526
_cell_angle_gamma  90.00000
_cell_volume       201.93714
_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 0.76164 0.00000 0.52329 1.00000
  Tb2 Tb 0.66983 0.50000 0.33965 1.00000
  Tb3 Tb 0.92120 0.50000 0.84241 1.00000
  Tb4 Tb 0.46947 0.00000 0.93895 1.00000
  In1 In 0.10248 0.20887 0.20496 1.00000
  In2 In 0.10248 0.79113 0.20496 1.00000
  Si1 Si 0.30448 0.68929 0.60896 1.00000
  Si2 Si 0.30448 0.31071 0.60896 1.00000
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