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TlB2SeO8

Alexandria ALEX

Alex-ID: agm004884528 · Space group: C2/m (#12)

Basic Information

Formula
TlB2SeO8
Alex-ID
agm004884528
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.07
ų
Cell a
4.4944
Å
Cell b
4.4944
Å
Cell c
6.8367
Å
α angle
92.80
°
β angle
92.80
°
γ angle
67.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlB2SeO8
Tl
1.00 · 8.3%
B
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
-1.5481
eV/atom
Corrected total energy
-77.4550
eV
Raw total energy
-71.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
4.7263
Total magnetisation
0.4362
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

TlBO3 TlO4 Tl2(SeO4)3 B2O3

Computed at

2022-08-10 07:10:04.451325

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: agm004884528).

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 agm004884528
data_agm004884528
_cell_length_a     4.49440
_cell_length_b     4.49440
_cell_length_c     6.83671
_cell_angle_alpha  92.80157
_cell_angle_beta   92.80157
_cell_angle_gamma  67.17786
_cell_volume       127.06817
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  B1 B 0.65840 0.65840 0.20674 1.00000
  B2 B 0.34160 0.34160 0.79326 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70998 0.21854 0.80408 1.00000
  O2 O 0.76615 0.76615 0.03767 1.00000
  O3 O 0.72712 0.72712 0.40722 1.00000
  O4 O 0.27288 0.27288 0.59278 1.00000
  O5 O 0.23385 0.23385 0.96233 1.00000
  O6 O 0.21854 0.70998 0.80408 1.00000
  O7 O 0.78146 0.29002 0.19592 1.00000
  O8 O 0.29002 0.78146 0.19592 1.00000
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