LiTiCrAs2(O4F)2
Alexandria ALEXAlex-ID: agm010341243 · Space group: P1 (#1)
Basic Information
Formula
LiTiCrAs2(O4F)2
Alex-ID
agm010341243
Elements
6
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
584.32
ų
Cell a
5.4097
Å
Cell b
7.5688
Å
Cell c
14.9880
Å
α angle
92.09
°
β angle
92.75
°
γ angle
107.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiTiCrAs2(O4F)2
Li
3.00 · 6.7%
Ti
3.00 · 6.7%
Cr
3.00 · 6.7%
As
6.00 · 13.3%
O
24.00 · 53.3%
F
6.00 · 13.3%
Energy & Stability
Energy above hull
0.0083
eV/atom
Formation energy
-2.4303
eV/atom
Corrected total energy
-323.0751
eV
Raw total energy
-300.1812
eV
Electronic Structure
Indirect band gap
2.2492
eV
Direct band gap
2.2582
eV
DOS at Fermi level
0.0000
Total magnetisation
8.9996
μB
Additional Information
Prototype ID
ABCD2E2F8_14_spg1
Decomposition
CrAsO4 LiTi2(AsO4)3 Li2TiF6
Computed at
2024-08-25 00:07:46.860808
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: agm010341243).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010341243
data_agm010341243
_cell_length_a 5.40969
_cell_length_b 7.56877
_cell_length_c 14.98799
_cell_angle_alpha 92.09448
_cell_angle_beta 92.75398
_cell_angle_gamma 107.32651
_cell_volume 584.32217
_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 0.06233 0.31994 0.14616 1.00000
Li2 Li 0.40835 0.66831 0.47892 1.00000
Li3 Li 0.92072 0.66139 0.85431 1.00000
Ti1 Ti 0.03287 0.00313 0.50099 1.00000
Ti2 Ti 0.29938 0.33047 0.83169 1.00000
Ti3 Ti 0.67464 0.67172 0.16740 1.00000
Cr1 Cr 0.99278 0.00037 0.99975 1.00000
Cr2 Cr 0.33718 0.33326 0.33350 1.00000
Cr3 Cr 0.66714 0.66739 0.66645 1.00000
As1 As 0.29727 0.92893 0.70301 1.00000
As2 As 0.03649 0.40514 0.62984 1.00000
As3 As 0.40376 0.72694 0.96498 1.00000
As4 As 0.58234 0.27609 0.03422 1.00000
As5 As 0.92797 0.60169 0.37026 1.00000
As6 As 0.74667 0.06404 0.29886 1.00000
O1 O 0.11433 0.79247 0.43460 1.00000
O2 O 0.24286 0.88663 0.94640 1.00000
O3 O 0.27138 0.96304 0.59037 1.00000
O4 O 0.06078 0.36986 0.74237 1.00000
O5 O 0.09737 0.44875 0.39309 1.00000
O6 O 0.21614 0.54205 0.89708 1.00000
O7 O 0.04713 0.15992 0.25861 1.00000
O8 O 0.56283 0.86382 0.72988 1.00000
O9 O 0.31855 0.56123 0.60028 1.00000
O10 O 0.40918 0.65936 0.07379 1.00000
O11 O 0.59609 0.86550 0.23294 1.00000
O12 O 0.71578 0.79821 0.93173 1.00000
O13 O 0.27170 0.19946 0.06829 1.00000
O14 O 0.35243 0.13815 0.76235 1.00000
O15 O 0.57152 0.34209 0.92522 1.00000
O16 O 0.61517 0.53438 0.40238 1.00000
O17 O 0.58455 0.22144 0.28232 1.00000
O18 O 0.01539 0.77337 0.73322 1.00000
O19 O 0.76257 0.46019 0.10440 1.00000
O20 O 0.77179 0.47112 0.60278 1.00000
O21 O 0.92181 0.64782 0.25849 1.00000
O22 O 0.76659 0.99688 0.40708 1.00000
O23 O 0.75017 0.12047 0.05360 1.00000
O24 O 0.98272 0.19630 0.57048 1.00000
F1 F 0.03697 0.16111 0.89581 1.00000
F2 F 0.37974 0.48716 0.22511 1.00000
F3 F 0.29546 0.16944 0.43557 1.00000
F4 F 0.74098 0.81693 0.55706 1.00000
F5 F 0.59128 0.51735 0.77534 1.00000
F6 F 0.94041 0.84111 0.10455 1.00000
