LiTiFeAs2(O4F)2
Alexandria ALEXAlex-ID: agm010349726 · Space group: P1 (#1)
Basic Information
Formula
LiTiFeAs2(O4F)2
Alex-ID
agm010349726
Elements
6
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
597.07
ų
Cell a
7.6166
Å
Cell b
8.4706
Å
Cell c
10.4466
Å
α angle
112.80
°
β angle
104.61
°
γ angle
90.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiTiFeAs2(O4F)2
Li
3.00 · 6.7%
Ti
3.00 · 6.7%
Fe
3.00 · 6.7%
As
6.00 · 13.3%
O
24.00 · 53.3%
F
6.00 · 13.3%
Energy & Stability
Energy above hull
0.0036
eV/atom
Formation energy
-2.3578
eV/atom
Corrected total energy
-316.3349
eV
Raw total energy
-291.2809
eV
Electronic Structure
Indirect band gap
2.3045
eV
Direct band gap
2.3135
eV
DOS at Fermi level
0.0000
Total magnetisation
14.8885
μB
Additional Information
Prototype ID
ABCD2E2F8_7_spg1
Decomposition
LiTiFeAs2(O4F)2
Computed at
2024-08-25 00:07:01.294049
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: agm010349726).
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 agm010349726
data_agm010349726
_cell_length_a 7.61659
_cell_length_b 8.47064
_cell_length_c 10.44663
_cell_angle_alpha 112.80367
_cell_angle_beta 104.61463
_cell_angle_gamma 90.37916
_cell_volume 597.07444
_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 0.35604 0.45189 0.50377 1.00000
Li2 Li 0.97320 0.22045 0.83336 1.00000
Li3 Li 0.31950 0.88131 0.16236 1.00000
Ti1 Ti 0.50484 0.49444 0.99641 1.00000
Ti2 Ti 0.83214 0.16845 0.33380 1.00000
Ti3 Ti 0.16566 0.83538 0.66732 1.00000
Fe1 Fe 0.99560 0.99639 0.00286 1.00000
Fe2 Fe 0.66836 0.33562 0.66513 1.00000
Fe3 Fe 0.33511 0.66848 0.33320 1.00000
As1 As 0.58557 0.74360 0.83325 1.00000
As2 As 0.08450 0.59124 0.83478 1.00000
As3 As 0.74466 0.92471 0.50016 1.00000
As4 As 0.25579 0.07557 0.49658 1.00000
As5 As 0.92846 0.41175 0.16830 1.00000
As6 As 0.40894 0.25805 0.16821 1.00000
O1 O 0.60649 0.69462 0.98189 1.00000
O2 O 0.10369 0.77621 0.98619 1.00000
O3 O 0.91109 0.44180 0.80814 1.00000
O4 O 0.56789 0.55726 0.68235 1.00000
O5 O 0.05283 0.64179 0.68672 1.00000
O6 O 0.27756 0.49025 0.85686 1.00000
O7 O 0.76155 0.11185 0.65124 1.00000
O8 O 0.42010 0.23557 0.52827 1.00000
O9 O 0.61394 0.17572 0.19742 1.00000
O10 O 0.76538 0.88323 0.86116 1.00000
O11 O 0.05395 0.16297 0.47033 1.00000
O12 O 0.71165 0.97640 0.35202 1.00000
O13 O 0.28630 0.02175 0.64219 1.00000
O14 O 0.94774 0.83794 0.52947 1.00000
O15 O 0.25040 0.09433 0.13761 1.00000
O16 O 0.38717 0.83709 0.80597 1.00000
O17 O 0.57384 0.77509 0.47196 1.00000
O18 O 0.26247 0.89946 0.34518 1.00000
O19 O 0.71899 0.48670 0.13271 1.00000
O20 O 0.95762 0.35786 0.31443 1.00000
O21 O 0.40254 0.43564 0.31940 1.00000
O22 O 0.09019 0.57210 0.20147 1.00000
O23 O 0.93604 0.23197 0.01829 1.00000
O24 O 0.37212 0.31296 0.02274 1.00000
F1 F 0.75467 0.32873 0.49570 1.00000
F2 F 0.58351 0.33933 0.83755 1.00000
F3 F 0.91111 0.00782 0.17169 1.00000
F4 F 0.08248 0.00294 0.82667 1.00000
F5 F 0.41944 0.66580 0.16069 1.00000
F6 F 0.25064 0.66660 0.50703 1.00000
