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LiTiCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010342827 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiCrAs2(O4F)2
Alex-ID
agm010342827
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.43
ų
Cell a
5.2711
Å
Cell b
5.8470
Å
Cell c
6.7233
Å
α angle
101.47
°
β angle
100.98
°
γ angle
93.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiCrAs2(O4F)2
Li
1.00 · 6.7%
Ti
1.00 · 6.7%
Cr
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-2.3502
eV/atom
Corrected total energy
-106.4908
eV
Raw total energy
-98.8595
eV

Electronic Structure

Indirect band gap
2.0343
eV
Direct band gap
2.0529
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9405
μB

Additional Information

Prototype ID

ABCD2E2F8_26_spg1

Decomposition

CrAsO4 LiTi2(AsO4)3 Li2TiF6

Computed at

2024-08-25 00:07:46.556817

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: agm010342827).

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 agm010342827
data_agm010342827
_cell_length_a     5.27109
_cell_length_b     5.84701
_cell_length_c     6.72332
_cell_angle_alpha  101.47077
_cell_angle_beta   100.97591
_cell_angle_gamma  93.13710
_cell_volume       198.43471
_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 0.74467 0.34691 0.27000 1.00000
  Ti1 Ti 0.13034 0.12316 0.98091 1.00000
  Cr1 Cr 0.97671 0.96348 0.49741 1.00000
  As1 As 0.58273 0.31606 0.74103 1.00000
  As2 As 0.39735 0.70455 0.23865 1.00000
  O1 O 0.27178 0.15950 0.73438 1.00000
  O2 O 0.69406 0.18505 0.52272 1.00000
  O3 O 0.54191 0.59546 0.77681 1.00000
  O4 O 0.33802 0.89988 0.07725 1.00000
  O5 O 0.80133 0.24918 0.95299 1.00000
  O6 O 0.33841 0.40522 0.12263 1.00000
  O7 O 0.22874 0.74235 0.43017 1.00000
  O8 O 0.72513 0.70519 0.31964 1.00000
  F1 F 0.01382 0.12436 0.27099 1.00000
  F2 F 0.94545 0.86354 0.75301 1.00000
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