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Tb2GaSe

Alexandria ALEX

Alex-ID: agm003633084 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb2GaSe
Alex-ID
agm003633084
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.40
ų
Cell a
4.0535
Å
Cell b
4.2641
Å
Cell c
11.4472
Å
α angle
100.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GaSe
Tb
4.00 · 50.0%
Ga
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2472
eV/atom
Corrected total energy
-41.5513
eV
Raw total energy
-41.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.4118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Tb2GaSe

Computed at

2022-04-14 11:14:04.167506

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: agm003633084).

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 agm003633084
data_agm003633084
_cell_length_a     4.05347
_cell_length_b     4.26410
_cell_length_c     11.44716
_cell_angle_alpha  100.73411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.39519
_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 0.75000 0.67865 0.35730 1.00000
  Tb2 Tb 0.25000 0.32135 0.64270 1.00000
  Tb3 Tb 0.75000 0.93411 0.86822 1.00000
  Tb4 Tb 0.25000 0.06589 0.13178 1.00000
  Ga1 Ga 0.25000 0.46046 0.92092 1.00000
  Ga2 Ga 0.75000 0.53954 0.07908 1.00000
  Se1 Se 0.25000 0.19260 0.38520 1.00000
  Se2 Se 0.75000 0.80740 0.61480 1.00000
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