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TbSm5Se6

Alexandria ALEX

Alex-ID: agm003676622 · Space group: C2/m (#12)

Basic Information

Formula
TbSm5Se6
Alex-ID
agm003676622
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.30
ų
Cell a
7.1894
Å
Cell b
7.2059
Å
Cell c
7.2199
Å
α angle
60.06
°
β angle
80.35
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5Se6
Tb
1.00 · 8.3%
Sm
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.8070
eV/atom
Corrected total energy
-70.8772
eV
Raw total energy
-70.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.9582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TbSm4Se5 SmSe

Computed at

2022-04-10 02:56:40.119361

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: agm003676622).

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 agm003676622
data_agm003676622
_cell_length_a     7.18939
_cell_length_b     7.20590
_cell_length_c     7.21991
_cell_angle_alpha  60.06417
_cell_angle_beta   80.34949
_cell_angle_gamma  70.37105
_cell_volume       305.29697
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.16975 0.66051 1.00000
  Sm2 Sm 1.00000 0.33270 0.33459 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.66730 0.66541 1.00000
  Sm5 Sm 0.50000 0.83025 0.33949 1.00000
  Se1 Se 0.75316 0.08244 0.32842 1.00000
  Se2 Se 0.24684 0.58914 0.32842 1.00000
  Se3 Se 0.24908 0.24579 1.00000 1.00000
  Se4 Se 0.75092 0.75421 0.00000 1.00000
  Se5 Se 0.75316 0.41086 0.67158 1.00000
  Se6 Se 0.24684 0.91756 0.67158 1.00000
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