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Li2AlTl(As2O7)2

Alexandria ALEX

Alex-ID: agm011233016 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li2AlTl(As2O7)2
Alex-ID
agm011233016
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.93
ų
Cell a
5.0751
Å
Cell b
7.4323
Å
Cell c
8.5680
Å
α angle
90.68
°
β angle
90.94
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlTl(As2O7)2
Li
2.00 · 9.1%
Al
1.00 · 4.5%
Tl
1.00 · 4.5%
As
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.9563
eV/atom
Corrected total energy
-140.9911
eV
Raw total energy
-131.1591
eV

Electronic Structure

Indirect band gap
2.0738
eV
Direct band gap
2.0939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E14_7_spg1

Decomposition

LiAsO3 TlAsO4 AlAsO4

Computed at

2024-05-14 13:11:10.838235

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: agm011233016).

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 agm011233016
data_agm011233016
_cell_length_a     5.07513
_cell_length_b     7.43227
_cell_length_c     8.56795
_cell_angle_alpha  90.67811
_cell_angle_beta   90.93528
_cell_angle_gamma  109.29888
_cell_volume       304.92906
_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
  Li1 Li 0.34101 0.83757 0.33641 1.00000
  Li2 Li 0.66586 0.14910 0.85155 1.00000
  Al1 Al 0.28401 0.77458 0.98547 1.00000
  Tl1 Tl 0.72712 0.25281 0.48784 1.00000
  As1 As 0.29711 0.43013 0.25055 1.00000
  As2 As 0.68998 0.58389 0.79527 1.00000
  As3 As 0.90341 0.01202 0.15706 1.00000
  As4 As 0.09301 0.96500 0.66732 1.00000
  O1 O 0.66584 0.95443 0.00638 1.00000
  O2 O 0.30442 0.00329 0.51026 1.00000
  O3 O 0.15161 0.44626 0.42677 1.00000
  O4 O 0.91272 0.61655 0.95080 1.00000
  O5 O 0.06694 0.26105 0.11660 1.00000
  O6 O 0.85802 0.72737 0.63339 1.00000
  O7 O 0.15629 0.90882 0.15214 1.00000
  O8 O 0.90369 0.11510 0.68289 1.00000
  O9 O 0.59055 0.36917 0.27415 1.00000
  O10 O 0.39323 0.63037 0.83300 1.00000
  O11 O 0.36686 0.64413 0.16261 1.00000
  O12 O 0.60833 0.35729 0.71938 1.00000
  O13 O 0.75402 0.99303 0.33536 1.00000
  O14 O 0.26597 0.96803 0.84019 1.00000
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