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Ba(TbSi3)2

Alexandria ALEX

Alex-ID: agm005668146 · Space group: Immm (#71)

Basic Information

Formula
Ba(TbSi3)2
Alex-ID
agm005668146
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.58
ų
Cell a
4.0642
Å
Cell b
7.5458
Å
Cell c
7.5458
Å
α angle
72.34
°
β angle
74.20
°
γ angle
74.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(TbSi3)2
Ba
1.00 · 11.1%
Tb
2.00 · 22.2%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.4116
eV/atom
Corrected total energy
-47.4302
eV
Raw total energy
-47.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
4.1819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_96_spg71

Decomposition

BaSi2 Tb10Si17 Si

Computed at

2023-07-09 13:41:56.912886

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: agm005668146).

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 agm005668146
data_agm005668146
_cell_length_a     4.06420
_cell_length_b     7.54583
_cell_length_c     7.54583
_cell_angle_alpha  72.34006
_cell_angle_beta   74.19869
_cell_angle_gamma  74.19870
_cell_volume       207.58457
_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
  Ba1 Ba 0.99984 0.00011 0.00011 1.00000
  Tb1 Tb 0.15377 0.34658 0.34658 1.00000
  Tb2 Tb 0.84625 0.65341 0.65341 1.00000
  Si1 Si 0.31329 0.94130 0.43337 1.00000
  Si2 Si 0.68676 0.05870 0.56656 1.00000
  Si3 Si 0.68676 0.56656 0.05870 1.00000
  Si4 Si 0.50002 0.35433 0.64564 1.00000
  Si5 Si 0.50002 0.64564 0.35433 1.00000
  Si6 Si 0.31329 0.43337 0.94130 1.00000
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