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HEAS Data Platform · Materials Science Database

TiGe2BiO8

Alexandria ALEX

Alex-ID: agm004886136 · Space group: I-4m2 (#119)

Basic Information

Formula
TiGe2BiO8
Alex-ID
agm004886136
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
146.49
ų
Cell a
5.7561
Å
Cell b
5.7561
Å
Cell c
5.7561
Å
α angle
107.93
°
β angle
107.93
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGe2BiO8
Ti
1.00 · 8.3%
Ge
2.00 · 16.7%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-2.1380
eV/atom
Corrected total energy
-86.3318
eV
Raw total energy
-80.7134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

Ge3(BiO3)4 TiO4 TiO2 GeO2

Computed at

2023-01-07 00:33:25.255435

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: agm004886136).

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 agm004886136
data_agm004886136
_cell_length_a     5.75613
_cell_length_b     5.75613
_cell_length_c     5.75613
_cell_angle_alpha  107.93190
_cell_angle_beta   107.93190
_cell_angle_gamma  112.59578
_cell_volume       146.48511
_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
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.37071 0.04457 0.32614 1.00000
  O2 O 0.31670 0.51550 0.19880 1.00000
  O3 O 0.31670 0.11790 0.80120 1.00000
  O4 O 0.71843 0.04457 0.67386 1.00000
  O5 O 0.88210 0.68330 0.19880 1.00000
  O6 O 0.95543 0.28157 0.32614 1.00000
  O7 O 0.95543 0.62929 0.67386 1.00000
  O8 O 0.48450 0.68330 0.80120 1.00000
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