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LiFeAs6

Alexandria ALEX

Alex-ID: agm005803055 · Space group: C2/m (#12)

Basic Information

Formula
LiFeAs6
Alex-ID
agm005803055
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.25
ų
Cell a
7.4173
Å
Cell b
7.4173
Å
Cell c
7.5051
Å
α angle
107.44
°
β angle
109.21
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeAs6
Li
2.00 · 12.5%
Fe
2.00 · 12.5%
As
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-77.6343
eV
Raw total energy
-77.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
4.8777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Li3As7 FeAs2 As

Computed at

2023-07-24 22:48:35.125344

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: agm005803055).

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 agm005803055
data_agm005803055
_cell_length_a     7.41733
_cell_length_b     7.41733
_cell_length_c     7.50507
_cell_angle_alpha  107.44379
_cell_angle_beta   109.20876
_cell_angle_gamma  111.33257
_cell_volume       319.24593
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  As1 As 0.12020 0.58582 0.70602 1.00000
  As2 As 0.87980 0.41418 0.29398 1.00000
  As3 As 0.84158 0.70645 0.54802 1.00000
  As4 As 0.15842 0.29355 0.45198 1.00000
  As5 As 0.81072 0.15759 0.63802 1.00000
  As6 As 0.18928 0.84241 0.36198 1.00000
  As7 As 0.48043 0.82730 0.63802 1.00000
  As8 As 0.51957 0.17270 0.36198 1.00000
  As9 As 0.66565 0.79172 0.16173 1.00000
  As10 As 0.33435 0.20828 0.83827 1.00000
  As11 As 0.62999 0.50392 0.83827 1.00000
  As12 As 0.37001 0.49608 0.16173 1.00000
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