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Li2FeAs2Ir

Alexandria ALEX

Alex-ID: agm048993089 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Li2FeAs2Ir
Alex-ID
agm048993089
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
188.50
ų
Cell a
7.2076
Å
Cell b
7.2076
Å
Cell c
7.2076
Å
α angle
134.28
°
β angle
134.40
°
γ angle
66.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeAs2Ir
Li
4.00 · 33.3%
Fe
2.00 · 16.7%
As
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4910
eV/atom
Corrected total energy
-66.7933
eV
Raw total energy
-66.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_519_spg15

Decomposition

Li2FeAs2Ir

Computed at

2025-01-18 11:15:20

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: agm048993089).

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 agm048993089
data_agm048993089
_cell_length_a     7.20762
_cell_length_b     7.20762
_cell_length_c     7.20762
_cell_angle_alpha  134.27787
_cell_angle_beta   134.40272
_cell_angle_gamma  66.55703
_cell_volume       188.49634
_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 0.09424 0.33611 0.75813 1.00000
  Li2 Li 0.90576 0.66389 0.24187 1.00000
  Li3 Li 0.42202 0.16389 0.25813 1.00000
  Li4 Li 0.57798 0.83611 0.74187 1.00000
  Fe1 Fe 0.00000 0.75000 0.75000 1.00000
  Fe2 Fe 0.00000 0.25000 0.25000 1.00000
  As1 As 0.65900 0.38506 0.27394 1.00000
  As2 As 0.11113 0.88506 0.22606 1.00000
  As3 As 0.88887 0.11494 0.77394 1.00000
  As4 As 0.34100 0.61494 0.72606 1.00000
  Ir1 Ir 0.50000 0.75000 0.25000 1.00000
  Ir2 Ir 0.50000 0.25000 0.75000 1.00000
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