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Y3Fe2Ir7

Alexandria ALEX

Alex-ID: agm024572358 · Space group: R-3m (#166)

Basic Information

Formula
Y3Fe2Ir7
Alex-ID
agm024572358
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.40
ų
Cell a
8.9668
Å
Cell b
8.9668
Å
Cell c
8.9668
Å
α angle
34.69
°
β angle
34.69
°
γ angle
34.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Fe2Ir7
Y
3.00 · 25.0%
Fe
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.5716
eV/atom
Corrected total energy
-105.2009
eV
Raw total energy
-105.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8217
Total magnetisation
5.6551
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

FeIr Fe4Ir YIr2

Computed at

2025-05-16 03:58:13

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: agm024572358).

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 agm024572358
data_agm024572358
_cell_length_a     8.96685
_cell_length_b     8.96685
_cell_length_c     8.96685
_cell_angle_alpha  34.68926
_cell_angle_beta   34.68926
_cell_angle_gamma  34.68926
_cell_volume       208.40045
_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
  Y2 Y 0.14018 0.14018 0.14018 1.00000
  Y3 Y 0.85982 0.85982 0.85982 1.00000
  Fe1 Fe 0.33403 0.33403 0.33403 1.00000
  Fe2 Fe 0.66597 0.66597 0.66597 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07739 0.58143 0.58143 1.00000
  Ir3 Ir 0.58143 0.58143 0.07739 1.00000
  Ir4 Ir 0.58143 0.07739 0.58143 1.00000
  Ir5 Ir 0.92261 0.41857 0.41857 1.00000
  Ir6 Ir 0.41857 0.92261 0.41857 1.00000
  Ir7 Ir 0.41857 0.41857 0.92261 1.00000
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