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Tb2GeSe

Alexandria ALEX

Alex-ID: agm005663299 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Tb2GeSe
Alex-ID
agm005663299
Elements
3
Sites
8
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
201.72
ų
Cell a
4.0410
Å
Cell b
7.0202
Å
Cell c
7.1106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GeSe
Tb
4.00 · 50.0%
Ge
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-1.2704
eV/atom
Corrected total energy
-44.9080
eV
Raw total energy
-44.9080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
1.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_113_spg58

Decomposition

Tb2GeSe

Computed at

2023-07-12 03:03:07.130099

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: agm005663299).

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 agm005663299
data_agm005663299
_cell_length_a     4.04102
_cell_length_b     7.02020
_cell_length_c     7.11062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.71959
_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 0.24444 0.32753 1.00000
  Tb2 Tb 0.00000 0.75556 0.67247 1.00000
  Tb3 Tb 0.50000 0.25556 0.82753 1.00000
  Tb4 Tb 0.50000 0.74444 0.17247 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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