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Li(FeIr2)4

Alexandria ALEX

Alex-ID: agm097787142 · Space group: Pm (#6)

Basic Information

Formula
Li(FeIr2)4
Alex-ID
agm097787142
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
181.43
ų
Cell a
2.6996
Å
Cell b
8.3864
Å
Cell c
8.8454
Å
α angle
64.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(FeIr2)4
Li
1.00 · 7.7%
Fe
4.00 · 30.8%
Ir
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
0.0649
eV/atom
Corrected total energy
-105.8094
eV
Raw total energy
-105.8094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
16.0037
Total magnetisation
10.3058
μB

Additional Information

Prototype ID

AB4C8_1147_spg1

Decomposition

FeIr LiIr3 Fe3Ir8

Computed at

2025-06-16 14:11:06

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: agm097787142).

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 agm097787142
data_agm097787142
_cell_length_a     2.69957
_cell_length_b     8.38636
_cell_length_c     8.84537
_cell_angle_alpha  64.95551
_cell_angle_beta   89.99828
_cell_angle_gamma  89.99846
_cell_volume       181.42695
_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 0.92400 0.01393 0.91903 1.00000
  Fe1 Fe 0.92231 0.76636 0.22362 1.00000
  Fe2 Fe 0.92283 0.38950 0.07964 1.00000
  Fe3 Fe 0.92269 0.52811 0.51966 1.00000
  Fe4 Fe 0.92277 0.13804 0.40070 1.00000
  Ir1 Ir 0.42322 0.08719 0.16762 1.00000
  Ir2 Ir 0.42340 0.68775 0.99947 1.00000
  Ir3 Ir 0.92330 0.63271 0.75967 1.00000
  Ir4 Ir 0.42311 0.24125 0.62308 1.00000
  Ir5 Ir 0.42295 0.80898 0.45668 1.00000
  Ir6 Ir 0.42289 0.44712 0.30647 1.00000
  Ir7 Ir 0.42322 0.33005 0.85929 1.00000
  Ir8 Ir 0.42333 0.92901 0.68507 1.00000
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