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FeIr10

Alexandria ALEX

Alex-ID: agm042497151 · Space group: C2/m (#12)

Basic Information

Formula
FeIr10
Alex-ID
agm042497151
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.87
ų
Cell a
7.2185
Å
Cell b
7.2185
Å
Cell c
6.0932
Å
α angle
75.41
°
β angle
104.59
°
γ angle
148.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeIr10
Fe
1.00 · 9.1%
Ir
10.00 · 90.9%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.0154
eV/atom
Corrected total energy
-97.2423
eV
Raw total energy
-97.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.7754
Total magnetisation
2.6689
μB

Additional Information

Prototype ID

AB10_21_spg2

Decomposition

FeIr7 Ir

Computed at

2025-02-02 00:55:41

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: agm042497151).

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 agm042497151
data_agm042497151
_cell_length_a     7.21848
_cell_length_b     7.21848
_cell_length_c     6.09315
_cell_angle_alpha  75.41051
_cell_angle_beta   104.58949
_cell_angle_gamma  148.99205
_cell_volume       157.87151
_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 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.40928 0.59072 0.04574 1.00000
  Ir2 Ir 0.68052 0.31948 0.41013 1.00000
  Ir3 Ir 0.86528 0.13472 0.31742 1.00000
  Ir4 Ir 0.95543 0.04457 0.76913 1.00000
  Ir5 Ir 0.13472 0.86528 0.68258 1.00000
  Ir6 Ir 0.31948 0.68052 0.58987 1.00000
  Ir7 Ir 0.59072 0.40928 0.95426 1.00000
  Ir8 Ir 0.04457 0.95543 0.23087 1.00000
  Ir9 Ir 0.77232 0.22768 0.86175 1.00000
  Ir10 Ir 0.22768 0.77232 0.13825 1.00000
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