LiTiCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010343904 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiTiCrAs2(O4F)2

Alex-ID

agm010343904

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

386.23

Å³

Cell a

5.3860

Cell b

7.5159

Cell c

10.6882

α angle

102.63

β angle

98.06

γ angle

109.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiTiCrAs2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0186

eV/atom

Formation energy

-2.4200

eV/atom

Corrected total energy

-215.0770

Raw total energy

-199.8144

Electronic Structure

Indirect band gap

2.0018

Direct band gap

2.0804

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABCD2E2F8_10_spg2

Decomposition

CrAsO4 LiTi2(AsO4)3 Li2TiF6

Computed at

2025-02-07 09:32:14

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: agm010343904).

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 agm010343904
data_agm010343904
_cell_length_a     5.38602
_cell_length_b     7.51586
_cell_length_c     10.68816
_cell_angle_alpha  102.63218
_cell_angle_beta   98.06095
_cell_angle_gamma  109.80981
_cell_volume       386.22789
_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 0.06392 0.12738 0.30518 1.00000
  Li2 Li 0.93608 0.87262 0.69482 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50608 0.06813 0.81528 1.00000
  As2 As 0.99593 0.56051 0.31164 1.00000
  As3 As 0.00407 0.43949 0.68836 1.00000
  As4 As 0.49392 0.93187 0.18472 1.00000
  O1 O 0.73374 0.95400 0.83662 1.00000
  O2 O 0.21574 0.44190 0.34252 1.00000
  O3 O 0.64849 0.31641 0.87516 1.00000
  O4 O 0.32238 0.98276 0.65397 1.00000
  O5 O 0.15587 0.81220 0.37346 1.00000
  O6 O 0.82926 0.48236 0.15160 1.00000
  O7 O 0.24188 0.97116 0.88863 1.00000
  O8 O 0.74550 0.48118 0.39478 1.00000
  O9 O 0.25450 0.51882 0.60522 1.00000
  O10 O 0.75812 0.02884 0.11137 1.00000
  O11 O 0.17074 0.51764 0.84840 1.00000
  O12 O 0.84413 0.18780 0.62654 1.00000
  O13 O 0.67762 0.01724 0.34603 1.00000
  O14 O 0.35151 0.68359 0.12484 1.00000
  O15 O 0.78426 0.55810 0.65748 1.00000
  O16 O 0.26626 0.04600 0.16338 1.00000
  F1 F 0.88141 0.72019 0.97969 1.00000
  F2 F 0.36358 0.20828 0.46990 1.00000
  F3 F 0.63642 0.79172 0.53010 1.00000
  F4 F 0.11859 0.27981 0.02031 1.00000

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