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LiFeAs3

Alexandria ALEX

Alex-ID: agm002516596 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
LiFeAs3
Alex-ID
agm002516596
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
92.77
ų
Cell a
4.5269
Å
Cell b
4.5269
Å
Cell c
4.5269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeAs3
As
3.00 · 60.0%
Fe
1.00 · 20.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
1.1431
eV/atom
Formation energy
0.7885
eV/atom
Corrected total energy
-20.3824
eV
Raw total energy
-20.3824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8800
Total magnetisation
3.2646
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Li3As7 FeAs2 Li2As

Computed at

2015-12-11 01:38:14

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: agm002516596).

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 agm002516596
data_agm002516596
_cell_length_a     4.52688
_cell_length_b     4.52688
_cell_length_c     4.52688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.76762
_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
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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