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AlTl2BO4

Alexandria ALEX

Alex-ID: agm004767902 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
AlTl2BO4
Alex-ID
agm004767902
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
266.46
ų
Cell a
4.5121
Å
Cell b
5.9806
Å
Cell c
10.8983
Å
α angle
85.52
°
β angle
78.05
°
γ angle
67.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTl2BO4
Al
2.00 · 12.5%
Tl
4.00 · 25.0%
B
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
-2.1336
eV/atom
Corrected total energy
-104.1142
eV
Raw total energy
-98.4959
eV

Electronic Structure

Indirect band gap
2.2532
eV
Direct band gap
2.3069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

TlBO2 Tl3BO3 Al5BO9

Computed at

2023-01-21 17:34:24.353225

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: agm004767902).

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 agm004767902
data_agm004767902
_cell_length_a     4.51206
_cell_length_b     5.98065
_cell_length_c     10.89826
_cell_angle_alpha  85.52132
_cell_angle_beta   78.05290
_cell_angle_gamma  67.83829
_cell_volume       266.46421
_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
  Al1 Al 0.75000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17527 1.00000 0.64947 1.00000
  Tl2 Tl 0.82473 0.00000 0.35053 1.00000
  Tl3 Tl 0.57473 0.50000 0.85053 1.00000
  Tl4 Tl 0.92527 0.50000 0.14947 1.00000
  B1 B 0.25000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33092 0.84428 0.07671 1.00000
  O2 O 0.25191 0.15572 0.92329 1.00000
  O3 O 0.82480 0.84428 0.92329 1.00000
  O4 O 0.59237 0.15572 0.07671 1.00000
  O5 O 0.41908 0.65572 0.42329 1.00000
  O6 O 0.49809 0.34428 0.57671 1.00000
  O7 O 0.92520 0.65572 0.57671 1.00000
  O8 O 0.15763 0.34428 0.42329 1.00000
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