Navigation

HEAS Data Platform · Materials Science Database

FeSi2Ir

Alexandria ALEX

Alex-ID: agm002890656 · Space group: I-42d (#122)

Basic Information

Formula
FeSi2Ir
Alex-ID
agm002890656
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
114.36
ų
Cell a
3.8279
Å
Cell b
3.8279
Å
Cell c
8.2606
Å
α angle
76.60
°
β angle
76.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSi2Ir
Si
4.00 · 50.0%
Ir
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5020
eV/atom
Formation energy
-0.0788
eV/atom
Corrected total energy
-56.9695
eV
Raw total energy
-56.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.0367
Total magnetisation
3.1140
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

FeSi Si2Ir3 Si5Ir4

Computed at

2016-03-19 11:08:14

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: agm002890656).

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 agm002890656
data_agm002890656
_cell_length_a     3.82792
_cell_length_b     3.82792
_cell_length_c     8.26061
_cell_angle_alpha  76.60300
_cell_angle_beta   76.60300
_cell_angle_gamma  90.00000
_cell_volume       114.36001
_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
  Si1 Si 0.59670 0.12500 0.25000 1.00000
  Si2 Si 0.15330 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.40330 0.75000 1.00000
  Si4 Si 0.87500 0.84670 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
Get direct link