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Tb6BeSe3S2

Alexandria ALEX

Alex-ID: agm045762990 · Space group: C2/m (#12)

Basic Information

Formula
Tb6BeSe3S2
Alex-ID
agm045762990
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.00
ų
Cell a
6.9478
Å
Cell b
6.9478
Å
Cell c
7.0597
Å
α angle
80.57
°
β angle
80.57
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6BeSe3S2
Tb
6.00 · 50.0%
Be
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.6942
eV/atom
Corrected total energy
-70.5770
eV
Raw total energy
-69.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
4.1242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tb2SeS Tb TbBe13 Tb6BeSe5

Computed at

2024-11-05 07:34:34.110415

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: agm045762990).

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 agm045762990
data_agm045762990
_cell_length_a     6.94775
_cell_length_b     6.94775
_cell_length_c     7.05972
_cell_angle_alpha  80.56769
_cell_angle_beta   80.56769
_cell_angle_gamma  119.94672
_cell_volume       278.99927
_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 0.59942 0.92370 0.23027 1.00000
  Tb2 Tb 0.75308 0.75308 0.76929 1.00000
  Tb3 Tb 0.40058 0.07630 0.76973 1.00000
  Tb4 Tb 0.92370 0.59942 0.23027 1.00000
  Tb5 Tb 0.24692 0.24692 0.23071 1.00000
  Tb6 Tb 0.07630 0.40058 0.76973 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.82965 0.17035 0.50000 1.00000
  Se2 Se 0.17035 0.82965 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66580 0.33420 0.00000 1.00000
  S2 S 0.33420 0.66580 0.00000 1.00000
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