Navigation

HEAS Data Platform · Materials Science Database

Tb(HoSi3)2

Alexandria ALEX

Alex-ID: agm005599360 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb(HoSi3)2
Alex-ID
agm005599360
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
171.00
ų
Cell a
3.9321
Å
Cell b
7.0864
Å
Cell c
7.0864
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoSi3)2
Tb
1.00 · 11.1%
Ho
2.00 · 22.2%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-51.0277
eV
Raw total energy
-51.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

Ho10Si17 Tb10Si17 Si

Computed at

2023-07-09 13:48:04.740160

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: agm005599360).

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 agm005599360
data_agm005599360
_cell_length_a     3.93211
_cell_length_b     7.08636
_cell_length_c     7.08638
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       171.00317
_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 0.00000 0.00000 1.00000 1.00000
  Ho1 Ho 0.00000 0.33333 0.66667 1.00000
  Ho2 Ho 1.00000 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.33396 0.33396 1.00000
  Si2 Si 0.50000 0.66604 0.66604 1.00000
  Si3 Si 0.50000 0.00000 0.66604 1.00000
  Si4 Si 0.50000 0.66604 1.00000 1.00000
  Si5 Si 0.50000 0.33396 0.00000 1.00000
  Si6 Si 0.50000 1.00000 0.33396 1.00000
Get direct link