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Fe7Ir2

Alexandria ALEX

Alex-ID: agm009494384 · Space group: P-3m1 (#164)

Basic Information

Formula
Fe7Ir2
Alex-ID
agm009494384
Elements
2
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
114.06
ų
Cell a
4.1566
Å
Cell b
4.1566
Å
Cell c
7.6234
Å
α angle
89.99
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe7Ir2
Fe
7.00 · 77.8%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.0325
eV/atom
Corrected total energy
-77.2532
eV
Raw total energy
-77.2532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9529
Total magnetisation
20.4454
μB

Additional Information

Prototype ID

A2B7_13_spg164

Decomposition

FeIr Fe4Ir

Computed at

2024-03-10 13:33:37.927961

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: agm009494384).

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 agm009494384
data_agm009494384
_cell_length_a     4.15660
_cell_length_b     4.15660
_cell_length_c     7.62341
_cell_angle_alpha  89.99276
_cell_angle_beta   89.99276
_cell_angle_gamma  59.99493
_cell_volume       114.06041
_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
  Fe1 Fe 1.00000 1.00000 0.83802 1.00000
  Fe2 Fe 0.00000 0.00000 0.16198 1.00000
  Fe3 Fe 0.33333 0.33333 0.38933 1.00000
  Fe4 Fe 0.66667 0.66667 0.61067 1.00000
  Fe5 Fe 0.66670 0.66670 0.94225 1.00000
  Fe6 Fe 0.33330 0.33330 0.05775 1.00000
  Fe7 Fe 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.33333 0.33333 0.72435 1.00000
  Ir2 Ir 0.66667 0.66667 0.27565 1.00000
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