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Tb3SbSe2

Alexandria ALEX

Alex-ID: agm017348318 · Space group: C2/c (#15)

Basic Information

Formula
Tb3SbSe2
Alex-ID
agm017348318
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.44
ų
Cell a
7.2627
Å
Cell b
7.2627
Å
Cell c
7.3152
Å
α angle
80.47
°
β angle
99.53
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SbSe2
Tb
6.00 · 50.0%
Sb
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.5619
eV/atom
Corrected total energy
-68.7442
eV
Raw total energy
-68.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.7299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Tb3Sb2Se TbSe

Computed at

2025-04-15 09:20:48

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: agm017348318).

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 agm017348318
data_agm017348318
_cell_length_a     7.26272
_cell_length_b     7.26272
_cell_length_c     7.31518
_cell_angle_alpha  80.47444
_cell_angle_beta   99.52556
_cell_angle_gamma  60.02933
_cell_volume       315.43699
_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 0.14779 0.67602 0.99684 1.00000
  Tb2 Tb 0.32398 0.85221 0.49684 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.85221 0.32398 0.00316 1.00000
  Tb5 Tb 0.00000 0.50000 0.50000 1.00000
  Tb6 Tb 0.67602 0.14779 0.50316 1.00000
  Sb1 Sb 0.57956 0.57956 0.25000 1.00000
  Sb2 Sb 0.42044 0.42044 0.75000 1.00000
  Se1 Se 0.91631 0.91631 0.25000 1.00000
  Se2 Se 0.25407 0.25407 0.25000 1.00000
  Se3 Se 0.08369 0.08369 0.75000 1.00000
  Se4 Se 0.74593 0.74593 0.75000 1.00000
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