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TlGe2BiO6

Alexandria ALEX

Alex-ID: agm004944232 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TlGe2BiO6
Alex-ID
agm004944232
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
326.82
ų
Cell a
5.5452
Å
Cell b
7.7290
Å
Cell c
7.7290
Å
α angle
89.80
°
β angle
83.37
°
γ angle
83.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGe2BiO6
Tl
2.00 · 10.0%
Ge
4.00 · 20.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-1.7591
eV/atom
Corrected total energy
-125.6449
eV
Raw total energy
-117.2174
eV

Electronic Structure

Indirect band gap
2.0865
eV
Direct band gap
2.2055
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_486_spg15

Decomposition

Ge3(BiO3)4 Tl4Ge5O12

Computed at

2022-07-30 08:17:26.784688

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: agm004944232).

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 agm004944232
data_agm004944232
_cell_length_a     5.54522
_cell_length_b     7.72903
_cell_length_c     7.72903
_cell_angle_alpha  89.80070
_cell_angle_beta   83.36643
_cell_angle_gamma  83.36643
_cell_volume       326.82271
_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 0.25000 0.90604 0.09396 1.00000
  Tl2 Tl 0.75000 0.09396 0.90604 1.00000
  Ge1 Ge 0.24705 0.81699 0.62912 1.00000
  Ge2 Ge 0.25295 0.37088 0.18301 1.00000
  Ge3 Ge 0.75295 0.18301 0.37088 1.00000
  Ge4 Ge 0.74705 0.62912 0.81699 1.00000
  Bi1 Bi 0.25000 0.30062 0.69938 1.00000
  Bi2 Bi 0.75000 0.69938 0.30062 1.00000
  O1 O 0.19963 0.02453 0.73043 1.00000
  O2 O 0.30037 0.26957 0.97547 1.00000
  O3 O 0.80037 0.97547 0.26957 1.00000
  O4 O 0.69963 0.73043 0.02453 1.00000
  O5 O 0.35778 0.81574 0.41101 1.00000
  O6 O 0.14222 0.58899 0.18426 1.00000
  O7 O 0.64222 0.18426 0.58899 1.00000
  O8 O 0.85778 0.41101 0.81574 1.00000
  O9 O 0.94717 0.73637 0.65530 1.00000
  O10 O 0.55283 0.34470 0.26363 1.00000
  O11 O 0.05283 0.26363 0.34470 1.00000
  O12 O 0.44717 0.65530 0.73637 1.00000
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