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Tb3GeSO

Alexandria ALEX

Alex-ID: agm005038017 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb3GeSO
Alex-ID
agm005038017
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.05
ų
Cell a
3.9636
Å
Cell b
8.1977
Å
Cell c
8.6525
Å
α angle
100.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3GeSO
Tb
6.00 · 50.0%
Ge
2.00 · 16.7%
S
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-2.1644
eV/atom
Corrected total energy
-81.1731
eV
Raw total energy
-78.4416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
4.0726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Tb3GeS2 Tb2SO2 Tb5Ge3

Computed at

2022-07-09 14:57:36.602351

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: agm005038017).

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 agm005038017
data_agm005038017
_cell_length_a     3.96356
_cell_length_b     8.19774
_cell_length_c     8.65247
_cell_angle_alpha  100.91609
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.05106
_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 0.82357 0.48950 1.00000
  Tb2 Tb 0.75000 0.89910 0.14380 1.00000
  Tb3 Tb 0.75000 0.40784 0.16702 1.00000
  Tb4 Tb 0.75000 0.17643 0.51050 1.00000
  Tb5 Tb 0.25000 0.59216 0.83298 1.00000
  Tb6 Tb 0.25000 0.10090 0.85620 1.00000
  Ge1 Ge 0.75000 0.83045 0.78645 1.00000
  Ge2 Ge 0.25000 0.16955 0.21355 1.00000
  S1 S 0.25000 0.65159 0.15932 1.00000
  S2 S 0.75000 0.34841 0.84068 1.00000
  O1 O 0.25000 0.09695 0.59265 1.00000
  O2 O 0.75000 0.90305 0.40735 1.00000
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