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TlB2O3

Alexandria ALEX

Alex-ID: agm072011929 · Space group: P-62m (#189)

Basic Information

Formula
TlB2O3
Alex-ID
agm072011929
Elements
3
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
106.37
ų
Cell a
4.3692
Å
Cell b
4.3692
Å
Cell c
6.4342
Å
α angle
90.08
°
β angle
90.24
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlB2O3
Tl
1.00 · 16.7%
B
2.00 · 33.3%
O
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
-2.1745
eV/atom
Corrected total energy
-43.6425
eV
Raw total energy
-41.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_92_spg164

Decomposition

TlB5O8 B6O Tl

Computed at

2024-09-13 13:53:10.886669

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: agm072011929).

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 agm072011929
data_agm072011929
_cell_length_a     4.36922
_cell_length_b     4.36918
_cell_length_c     6.43416
_cell_angle_alpha  90.07550
_cell_angle_beta   90.23762
_cell_angle_gamma  119.99932
_cell_volume       106.37087
_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 0.99835 0.99978 0.00005 1.00000
  B1 B 0.66700 0.33338 0.49998 1.00000
  B2 B 0.33365 0.66671 0.49998 1.00000
  O1 O 0.00034 0.62429 0.50028 1.00000
  O2 O 0.37608 0.37580 0.49878 1.00000
  O3 O 0.62458 0.00005 0.50093 1.00000
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