Navigation

HEAS Data Platform · Materials Science Database

LiTiAl(As2O7)2

Alexandria ALEX

Alex-ID: agm011038367 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiAl(As2O7)2
Alex-ID
agm011038367
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.35
ų
Cell a
5.0363
Å
Cell b
7.3405
Å
Cell c
8.1817
Å
α angle
89.50
°
β angle
89.73
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiAl(As2O7)2
Li
1.00 · 4.8%
Ti
1.00 · 4.8%
Al
1.00 · 4.8%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-2.1968
eV/atom
Corrected total energy
-147.6994
eV
Raw total energy
-137.8673
eV

Electronic Structure

Indirect band gap
2.4410
eV
Direct band gap
2.6346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

TiAs2O7 LiAsO3 AlAsO4

Computed at

2025-01-04 12:07:58

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: agm011038367).

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 agm011038367
data_agm011038367
_cell_length_a     5.03632
_cell_length_b     7.34052
_cell_length_c     8.18172
_cell_angle_alpha  89.50287
_cell_angle_beta   89.72819
_cell_angle_gamma  72.42942
_cell_volume       288.34848
_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 0.13966 0.33824 0.87565 1.00000
  Ti1 Ti 0.20587 0.26376 0.50425 1.00000
  Al1 Al 0.77752 0.72540 0.01204 1.00000
  As1 As 0.39999 0.48778 0.18258 1.00000
  As2 As 0.20985 0.90189 0.79552 1.00000
  As3 As 0.77463 0.07511 0.27782 1.00000
  As4 As 0.59237 0.51469 0.68401 1.00000
  O1 O 0.06109 0.13627 0.33867 1.00000
  O2 O 0.12190 0.12411 0.70414 1.00000
  O3 O 0.14298 0.53063 0.04042 1.00000
  O4 O 0.27881 0.46268 0.37491 1.00000
  O5 O 0.37756 0.37356 0.69406 1.00000
  O6 O 0.56698 0.08475 0.44608 1.00000
  O7 O 0.59735 0.24665 0.12801 1.00000
  O8 O 0.39324 0.75158 0.63263 1.00000
  O9 O 0.42182 0.89728 0.95645 1.00000
  O10 O 0.61269 0.62419 0.18650 1.00000
  O11 O 0.73992 0.51724 0.87069 1.00000
  O12 O 0.83628 0.44819 0.53535 1.00000
  O13 O 0.88370 0.87055 0.17450 1.00000
  O14 O 0.92140 0.83856 0.83563 1.00000
Get direct link