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LiY(FeAs)2

Alexandria ALEX

Alex-ID: agm002283604 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LiY(FeAs)2
Alex-ID
agm002283604
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
91.70
ų
Cell a
4.0307
Å
Cell b
4.0307
Å
Cell c
6.5172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY(FeAs)2
Y
1.00 · 16.7%
As
2.00 · 33.3%
Fe
2.00 · 33.3%
Li
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-0.5825
eV/atom
Corrected total energy
-38.0963
eV
Raw total energy
-38.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
5.1175
Total magnetisation
1.4241
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

LiFeAs YAs Fe

Computed at

2018-09-10 16:47:02

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: agm002283604).

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 agm002283604
data_agm002283604
_cell_length_a     4.03073
_cell_length_b     4.03073
_cell_length_c     6.51716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       91.69738
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.66667 0.66667 0.27837 1.00000
  As2 As 0.33333 0.33333 0.72163 1.00000
  Fe1 Fe 0.66667 0.66667 0.64037 1.00000
  Fe2 Fe 0.33333 0.33333 0.35963 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
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