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Tb4GaSe3

Alexandria ALEX

Alex-ID: agm104091995 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb4GaSe3
Alex-ID
agm104091995
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
198.52
ų
Cell a
4.0300
Å
Cell b
5.8270
Å
Cell c
8.4541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4GaSe3
Tb
4.00 · 50.0%
Ga
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-1.5176
eV/atom
Corrected total energy
-44.1715
eV
Raw total energy
-44.1715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Tb4GaSe3

Computed at

2025-07-01 00:49:27

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: agm104091995).

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 agm104091995
data_agm104091995
_cell_length_a     4.02997
_cell_length_b     5.82700
_cell_length_c     8.45412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.52498
_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 0.00000 0.24652 1.00000
  Tb2 Tb 0.50000 0.00000 0.75348 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.25508 1.00000
  Se2 Se 0.50000 0.50000 0.74492 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
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