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TbSe2Br9

Alexandria ALEX

Alex-ID: agm101972783 · Space group: P1 (#1)

Basic Information

Formula
TbSe2Br9
Alex-ID
agm101972783
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
484.61
ų
Cell a
3.8577
Å
Cell b
11.1973
Å
Cell c
11.5733
Å
α angle
103.87
°
β angle
87.06
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSe2Br9
Tb
1.00 · 8.3%
Se
2.00 · 16.7%
Br
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.6374
eV/atom
Corrected total energy
-34.3186
eV
Raw total energy
-34.3186
eV

Electronic Structure

Indirect band gap
0.3491
eV
Direct band gap
0.3668
eV
DOS at Fermi level
1.2178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_578_spg1

Decomposition

SeBr SeBr4 TbBr3

Computed at

2025-05-23 23:31:43

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: agm101972783).

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 agm101972783
data_agm101972783
_cell_length_a     3.85769
_cell_length_b     11.19733
_cell_length_c     11.57330
_cell_angle_alpha  103.86662
_cell_angle_beta   87.05921
_cell_angle_gamma  89.55130
_cell_volume       484.60508
_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 0.94218 0.02715 0.00007 1.00000
  Se1 Se 0.99457 0.36248 0.59926 1.00000
  Se2 Se 0.92515 0.61995 0.38874 1.00000
  Br1 Br 0.60270 0.34128 0.42332 1.00000
  Br2 Br 0.92848 0.83486 0.43433 1.00000
  Br3 Br 0.93599 0.57423 0.17399 1.00000
  Br4 Br 0.99764 0.14119 0.58497 1.00000
  Br5 Br 0.47222 0.93884 0.81784 1.00000
  Br6 Br 0.42912 0.22126 0.05534 1.00000
  Br7 Br 0.42498 0.92226 0.12883 1.00000
  Br8 Br 0.96549 0.61313 0.62277 1.00000
  Br9 Br 0.38148 0.40338 0.77054 1.00000
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