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Tb3SiGe2

Alexandria ALEX

Alex-ID: agm005731985 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tb3SiGe2
Alex-ID
agm005731985
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
554.84
ų
Cell a
4.1159
Å
Cell b
11.6193
Å
Cell c
11.6018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SiGe2
Tb
12.00 · 50.0%
Si
4.00 · 16.7%
Ge
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.7531
eV/atom
Corrected total energy
-132.2930
eV
Raw total energy
-132.2930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
17.6717
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_2940_spg62

Decomposition

TbSi TbGe

Computed at

2023-08-25 00:14:22.316528

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: agm005731985).

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 agm005731985
data_agm005731985
_cell_length_a     4.11589
_cell_length_b     11.61931
_cell_length_c     11.60182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       554.84298
_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 0.25000 0.37773 0.05932 1.00000
  Tb2 Tb 0.75000 0.62227 0.94068 1.00000
  Tb3 Tb 0.75000 0.87773 0.44068 1.00000
  Tb4 Tb 0.25000 0.12227 0.55932 1.00000
  Tb5 Tb 0.25000 0.70623 0.21101 1.00000
  Tb6 Tb 0.75000 0.29377 0.78899 1.00000
  Tb7 Tb 0.75000 0.20623 0.28899 1.00000
  Tb8 Tb 0.25000 0.79377 0.71101 1.00000
  Tb9 Tb 0.25000 0.44405 0.38282 1.00000
  Tb10 Tb 0.75000 0.55595 0.61718 1.00000
  Tb11 Tb 0.75000 0.94405 0.11718 1.00000
  Tb12 Tb 0.25000 0.05595 0.88282 1.00000
  Si1 Si 0.25000 0.12829 0.13082 1.00000
  Si2 Si 0.75000 0.87171 0.86918 1.00000
  Si3 Si 0.75000 0.62829 0.36918 1.00000
  Si4 Si 0.25000 0.37171 0.63082 1.00000
  Ge1 Ge 0.25000 0.69421 0.48276 1.00000
  Ge2 Ge 0.75000 0.30579 0.51724 1.00000
  Ge3 Ge 0.75000 0.19421 0.01724 1.00000
  Ge4 Ge 0.25000 0.80579 0.98276 1.00000
  Ge5 Ge 0.25000 0.00419 0.30961 1.00000
  Ge6 Ge 0.75000 0.99581 0.69039 1.00000
  Ge7 Ge 0.75000 0.50419 0.19039 1.00000
  Ge8 Ge 0.25000 0.49581 0.80961 1.00000
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