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Li2TiMnAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010304069 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2TiMnAs2(O4F)2
Alex-ID
agm010304069
Elements
6
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
407.03
ų
Cell a
5.4328
Å
Cell b
7.6834
Å
Cell c
10.8534
Å
α angle
103.33
°
β angle
96.75
°
γ angle
109.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TiMnAs2(O4F)2
Li
4.00 · 12.5%
Ti
2.00 · 6.3%
Mn
2.00 · 6.3%
As
4.00 · 12.5%
O
16.00 · 50.0%
F
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.4522
eV/atom
Corrected total energy
-223.8655
eV
Raw total energy
-209.2672
eV

Electronic Structure

Indirect band gap
0.6829
eV
Direct band gap
0.6879
eV
DOS at Fermi level
-0.1577
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC2D2E2F8_7_spg2

Decomposition

Mn(AsO3)2 TiO2 LiF

Computed at

2024-11-07 23:11:58.760117

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: agm010304069).

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 agm010304069
data_agm010304069
_cell_length_a     5.43281
_cell_length_b     7.68336
_cell_length_c     10.85337
_cell_angle_alpha  103.33445
_cell_angle_beta   96.75029
_cell_angle_gamma  109.18483
_cell_volume       407.03081
_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 0.56775 0.64494 0.80881 1.00000
  Li2 Li 0.03497 0.02723 0.32002 1.00000
  Li3 Li 0.96503 0.97277 0.67998 1.00000
  Li4 Li 0.43225 0.35506 0.19119 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  As1 As 0.50686 0.04728 0.81820 1.00000
  As2 As 0.99921 0.57230 0.31804 1.00000
  As3 As 0.00079 0.42770 0.68196 1.00000
  As4 As 0.49314 0.95272 0.18180 1.00000
  O1 O 0.72963 0.93037 0.81320 1.00000
  O2 O 0.25014 0.48209 0.34215 1.00000
  O3 O 0.69475 0.29193 0.89499 1.00000
  O4 O 0.34179 0.02536 0.66762 1.00000
  O5 O 0.11638 0.81405 0.37853 1.00000
  O6 O 0.83300 0.48799 0.15792 1.00000
  O7 O 0.26650 0.95218 0.89428 1.00000
  O8 O 0.74025 0.46108 0.38822 1.00000
  O9 O 0.25975 0.53892 0.61178 1.00000
  O10 O 0.73350 0.04782 0.10572 1.00000
  O11 O 0.16700 0.51201 0.84208 1.00000
  O12 O 0.88362 0.18595 0.62147 1.00000
  O13 O 0.65821 0.97464 0.33238 1.00000
  O14 O 0.30525 0.70807 0.10501 1.00000
  O15 O 0.74986 0.51791 0.65785 1.00000
  O16 O 0.27037 0.06963 0.18680 1.00000
  F1 F 0.82649 0.67259 0.96134 1.00000
  F2 F 0.33783 0.22540 0.46343 1.00000
  F3 F 0.66217 0.77460 0.53657 1.00000
  F4 F 0.17351 0.32741 0.03866 1.00000
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