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LiTiMnAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010367266 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiTiMnAs2(O4F)2
Alex-ID
agm010367266
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.92
ų
Cell a
7.1618
Å
Cell b
7.8064
Å
Cell c
7.9986
Å
α angle
117.89
°
β angle
89.23
°
γ angle
92.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiMnAs2(O4F)2
Li
2.00 · 6.7%
Ti
2.00 · 6.7%
Mn
2.00 · 6.7%
As
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-2.3824
eV/atom
Corrected total energy
-213.0391
eV
Raw total energy
-198.4408
eV

Electronic Structure

Indirect band gap
1.7530
eV
Direct band gap
1.8477
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9042
μB

Additional Information

Prototype ID

ABCD2E2F8_8_spg2

Decomposition

Mn(AsO3)2 TiO2 TiO4 Li2TiF6 LiF

Computed at

2024-08-25 00:07:12.129754

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: agm010367266).

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 agm010367266
data_agm010367266
_cell_length_a     7.16183
_cell_length_b     7.80636
_cell_length_c     7.99863
_cell_angle_alpha  117.89058
_cell_angle_beta   89.22848
_cell_angle_gamma  92.30220
_cell_volume       394.91584
_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 0.83947 0.40333 0.22622 1.00000
  Li2 Li 0.16053 0.59667 0.77378 1.00000
  Ti1 Ti 0.74533 0.25056 0.74979 1.00000
  Ti2 Ti 0.25467 0.74944 0.25021 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  As1 As 0.90459 0.77931 0.55379 1.00000
  As2 As 0.60571 0.71849 0.94955 1.00000
  As3 As 0.39429 0.28151 0.05045 1.00000
  As4 As 0.09541 0.22069 0.44621 1.00000
  O1 O 0.74407 0.90133 0.94999 1.00000
  O2 O 0.79345 0.98211 0.58509 1.00000
  O3 O 0.73075 0.52670 0.93098 1.00000
  O4 O 0.98692 0.32793 0.66258 1.00000
  O5 O 0.75841 0.58856 0.52760 1.00000
  O6 O 0.44317 0.64315 0.76908 1.00000
  O7 O 0.93899 0.17197 0.26571 1.00000
  O8 O 0.51762 0.18945 0.84341 1.00000
  O9 O 0.48238 0.81055 0.15659 1.00000
  O10 O 0.06101 0.82803 0.73429 1.00000
  O11 O 0.55683 0.35685 0.23092 1.00000
  O12 O 0.24159 0.41144 0.47240 1.00000
  O13 O 0.01308 0.67207 0.33742 1.00000
  O14 O 0.26925 0.47330 0.06902 1.00000
  O15 O 0.20655 0.01789 0.41491 1.00000
  O16 O 0.25593 0.09867 0.05001 1.00000
  F1 F 0.89142 0.23961 0.95395 1.00000
  F2 F 0.38936 0.72694 0.43732 1.00000
  F3 F 0.61064 0.27306 0.56268 1.00000
  F4 F 0.10858 0.76039 0.04605 1.00000
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