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Tb3InSe2

Alexandria ALEX

Alex-ID: agm005803545 · Space group: Immm (#71)

Basic Information

Formula
Tb3InSe2
Alex-ID
agm005803545
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.62
ų
Cell a
4.0482
Å
Cell b
5.9711
Å
Cell c
7.4515
Å
α angle
113.62
°
β angle
105.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3InSe2
Tb
3.00 · 50.0%
In
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.3171
eV/atom
Corrected total energy
-31.5503
eV
Raw total energy
-31.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
1.1246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

TbIn TbSe

Computed at

2023-08-29 21:46:26.971658

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: agm005803545).

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 agm005803545
data_agm005803545
_cell_length_a     4.04818
_cell_length_b     5.97111
_cell_length_c     7.45154
_cell_angle_alpha  113.61958
_cell_angle_beta   105.75476
_cell_angle_gamma  90.00001
_cell_volume       157.61701
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.17726 0.17725 0.35451 1.00000
  Tb3 Tb 0.82274 0.82275 0.64549 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.16501 0.66459 0.32918 1.00000
  Se2 Se 0.83499 0.33541 0.67082 1.00000
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