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Tb6PbSe5

Alexandria ALEX

Alex-ID: agm006123085 · Space group: C2/m (#12)

Basic Information

Formula
Tb6PbSe5
Alex-ID
agm006123085
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.49
ų
Cell a
7.2396
Å
Cell b
7.1995
Å
Cell c
7.1985
Å
α angle
60.00
°
β angle
80.44
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PbSe5
Pb
1.00 · 8.3%
Tb
6.00 · 50.0%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.5629
eV/atom
Corrected total energy
-67.7102
eV
Raw total energy
-67.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.8006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Tb5Se6 Tb5Pb3Se TbSe

Computed at

2023-09-07 04:31:08.327272

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: agm006123085).

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 agm006123085
data_agm006123085
_cell_length_a     7.23965
_cell_length_b     7.19950
_cell_length_c     7.19853
_cell_angle_alpha  59.99550
_cell_angle_beta   80.44241
_cell_angle_gamma  70.60779
_cell_volume       306.48520
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.74151 0.08613 0.34187 1.00000
  Tb2 Tb 0.25849 0.57200 0.34187 1.00000
  Tb3 Tb 0.25483 0.25767 1.00000 1.00000
  Tb4 Tb 0.74517 0.74233 0.00000 1.00000
  Tb5 Tb 0.74151 0.42800 0.65813 1.00000
  Tb6 Tb 0.25849 0.91387 0.65813 1.00000
  Se1 Se 0.50000 0.16271 0.67458 1.00000
  Se2 Se 1.00000 0.33206 0.33589 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.66794 0.66411 1.00000
  Se5 Se 0.50000 0.83729 0.32542 1.00000
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