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Tb5Si5Ge2

Alexandria ALEX

Alex-ID: agm005659764 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Si5Ge2
Alex-ID
agm005659764
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.70
ų
Cell a
4.0676
Å
Cell b
7.5282
Å
Cell c
8.9412
Å
α angle
86.10
°
β angle
76.85
°
γ angle
74.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Si5Ge2
Tb
5.00 · 41.7%
Si
5.00 · 41.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.6205
eV/atom
Corrected total energy
-66.9578
eV
Raw total energy
-66.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Tb10Si17 TbSi TbGe

Computed at

2023-06-19 06:59:41.574385

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: agm005659764).

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 agm005659764
data_agm005659764
_cell_length_a     4.06760
_cell_length_b     7.52820
_cell_length_c     8.94117
_cell_angle_alpha  86.09658
_cell_angle_beta   76.85214
_cell_angle_gamma  74.32635
_cell_volume       256.69642
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.38956 0.29253 0.92835 1.00000
  Tb3 Tb 0.29443 0.07205 0.33908 1.00000
  Tb4 Tb 0.70557 0.92795 0.66092 1.00000
  Tb5 Tb 0.61044 0.70747 0.07165 1.00000
  Si1 Si 0.93686 0.78200 0.34428 1.00000
  Si2 Si 0.23407 0.71104 0.82081 1.00000
  Si3 Si 0.76593 0.28896 0.17919 1.00000
  Si4 Si 0.06314 0.21800 0.65572 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.85679 0.52737 0.75904 1.00000
  Ge2 Ge 0.14321 0.47263 0.24096 1.00000
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