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TiAlTlO4

Alexandria ALEX

Alex-ID: agm005048899 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TiAlTlO4
Alex-ID
agm005048899
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
218.67
ų
Cell a
5.3169
Å
Cell b
5.4639
Å
Cell c
9.1373
Å
α angle
90.00
°
β angle
124.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAlTlO4
Ti
2.00 · 14.3%
Al
2.00 · 14.3%
Tl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-2.7820
eV/atom
Corrected total energy
-106.6266
eV
Raw total energy
-101.0083
eV

Electronic Structure

Indirect band gap
2.7494
eV
Direct band gap
2.7500
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_526_spg11

Decomposition

Al11TlO17 TiTl2O3 Ti4Tl2O9

Computed at

2022-07-15 19:51:58.801736

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: agm005048899).

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 agm005048899
data_agm005048899
_cell_length_a     5.31687
_cell_length_b     5.46386
_cell_length_c     9.13732
_cell_angle_alpha  90.00000
_cell_angle_beta   124.53269
_cell_angle_gamma  90.00000
_cell_volume       218.67446
_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 0.80420 0.75000 0.47235 1.00000
  Ti2 Ti 0.19580 0.25000 0.52765 1.00000
  Al1 Al 0.21139 0.75000 0.36111 1.00000
  Al2 Al 0.78861 0.25000 0.63889 1.00000
  Tl1 Tl 0.61525 0.75000 0.86583 1.00000
  Tl2 Tl 0.38475 0.25000 0.13417 1.00000
  O1 O 0.03315 0.48017 0.64239 1.00000
  O2 O 0.96685 0.98017 0.35761 1.00000
  O3 O 0.96685 0.51983 0.35761 1.00000
  O4 O 0.03315 0.01983 0.64239 1.00000
  O5 O 0.40226 0.75000 0.25407 1.00000
  O6 O 0.59774 0.25000 0.74593 1.00000
  O7 O 0.56368 0.75000 0.57438 1.00000
  O8 O 0.43632 0.25000 0.42562 1.00000
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