LiCr2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010371789 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiCr2As2(O4F)2

Alex-ID

agm010371789

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

380.42

Å³

Cell a

7.0541

Cell b

7.4387

Cell c

8.2231

α angle

92.00

β angle

89.40

γ angle

118.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCr2As2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0433

eV/atom

Formation energy

-2.1029

eV/atom

Corrected total energy

-209.0194

Raw total energy

-189.7307

Electronic Structure

Indirect band gap

0.3451

Direct band gap

0.3816

DOS at Fermi level

0.4196

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_36_spg13

Decomposition

Li3CrF6 LiO8 As2O5 LiCrF4 CrAsO4

Computed at

2025-02-07 09:55:54

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: agm010371789).

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 agm010371789
data_agm010371789
_cell_length_a     7.05411
_cell_length_b     7.43872
_cell_length_c     8.22310
_cell_angle_alpha  91.99639
_cell_angle_beta   89.39958
_cell_angle_gamma  118.09151
_cell_volume       380.42403
_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 0.92960 0.18000 0.31932 1.00000
  Li2 Li 0.07040 0.82000 0.68068 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.47992 0.76454 0.83438 1.00000
  As2 As 0.98078 0.76843 0.33364 1.00000
  As3 As 0.01922 0.23157 0.66636 1.00000
  As4 As 0.52008 0.23546 0.16562 1.00000
  O1 O 0.98393 0.41625 0.77468 1.00000
  O2 O 0.79951 0.06790 0.55393 1.00000
  O3 O 0.71156 0.94216 0.92238 1.00000
  O4 O 0.30335 0.63619 0.98918 1.00000
  O5 O 0.51439 0.57771 0.72379 1.00000
  O6 O 0.81159 0.65038 0.49506 1.00000
  O7 O 0.11126 0.09938 0.77943 1.00000
  O8 O 0.37413 0.87830 0.71386 1.00000
  O9 O 0.62587 0.12170 0.28614 1.00000
  O10 O 0.88874 0.90062 0.22057 1.00000
  O11 O 0.18841 0.34962 0.50494 1.00000
  O12 O 0.48561 0.42229 0.27621 1.00000
  O13 O 0.69665 0.36381 0.01082 1.00000
  O14 O 0.28844 0.05784 0.07762 1.00000
  O15 O 0.20049 0.93210 0.44607 1.00000
  O16 O 0.01607 0.58375 0.22532 1.00000
  F1 F 0.97423 0.73405 0.91440 1.00000
  F2 F 0.53173 0.26918 0.57412 1.00000
  F3 F 0.46827 0.73082 0.42588 1.00000
  F4 F 0.02577 0.26595 0.08560 1.00000

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