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Tb2Ho3Si4

Alexandria ALEX

Alex-ID: agm005680813 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Ho3Si4
Alex-ID
agm005680813
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
415.34
ų
Cell a
7.3915
Å
Cell b
7.6312
Å
Cell c
7.6853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho3Si4
Tb
4.00 · 22.2%
Ho
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.7575
eV/atom
Corrected total energy
-103.0193
eV
Raw total energy
-103.0193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1632
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

Ho5Si3 HoSi TbSi

Computed at

2023-06-28 08:55:19.223319

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: agm005680813).

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 agm005680813
data_agm005680813
_cell_length_a     7.39151
_cell_length_b     7.63122
_cell_length_c     7.68533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.64558
_cell_volume       415.33541
_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 0.58583 0.19904 0.31953 1.00000
  Tb2 Tb 0.91417 0.80096 0.81953 1.00000
  Tb3 Tb 0.41417 0.80096 0.68047 1.00000
  Tb4 Tb 0.08583 0.19904 0.18047 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.75303 0.24356 0.81879 1.00000
  Ho4 Ho 0.74697 0.75644 0.31879 1.00000
  Ho5 Ho 0.24697 0.75644 0.18121 1.00000
  Ho6 Ho 0.25303 0.24356 0.68121 1.00000
  Si1 Si 0.87591 0.07992 0.52910 1.00000
  Si2 Si 0.62409 0.92008 0.02910 1.00000
  Si3 Si 0.12409 0.92008 0.47090 1.00000
  Si4 Si 0.37591 0.07992 0.97090 1.00000
  Si5 Si 0.87653 0.48982 0.12049 1.00000
  Si6 Si 0.62347 0.51018 0.62049 1.00000
  Si7 Si 0.12347 0.51018 0.87951 1.00000
  Si8 Si 0.37653 0.48982 0.37951 1.00000
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