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FeAsIr

Alexandria ALEX

Alex-ID: agm002064355 · Space group: Cc (#9)

Basic Information

Formula
FeAsIr
Alex-ID
agm002064355
Elements
3
Sites
6
Space group
Cc (#9)
Crystal system
monoclinic
Volume
88.20
ų
Cell a
4.0015
Å
Cell b
5.0618
Å
Cell c
5.2521
Å
α angle
61.15
°
β angle
81.04
°
γ angle
71.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAsIr
As
2.00 · 33.3%
Ir
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2751
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-43.8701
eV
Raw total energy
-43.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.7975
Total magnetisation
4.9299
μB

Additional Information

Prototype ID

ABC_707_spg1

Decomposition

Fe4Ir As2Ir FeIr

Computed at

2021-11-08 20:41:58

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: agm002064355).

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 agm002064355
data_agm002064355
_cell_length_a     4.00147
_cell_length_b     5.06180
_cell_length_c     5.25211
_cell_angle_alpha  61.15107
_cell_angle_beta   81.03967
_cell_angle_gamma  71.18548
_cell_volume       88.19863
_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 0.17741 0.72230 0.46676 1.00000
  As2 As 0.67750 0.05278 0.80598 1.00000
  Ir1 Ir 0.05670 0.27807 0.92449 1.00000
  Ir2 Ir 0.55647 0.06603 0.34883 1.00000
  Fe1 Fe 0.88362 0.49293 0.30109 1.00000
  Fe2 Fe 0.38384 0.65742 0.97143 1.00000
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