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Fe14IrRu

Alexandria ALEX

Alex-ID: agm005809457 · Space group: Cmmm (#65)

Basic Information

Formula
Fe14IrRu
Alex-ID
agm005809457
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
192.88
ų
Cell a
5.0148
Å
Cell b
5.0148
Å
Cell c
8.1631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe14IrRu
Fe
14.00 · 87.5%
Ir
1.00 · 6.3%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-136.3963
eV
Raw total energy
-136.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.0837
Total magnetisation
35.2011
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

Fe8Ir Fe Ru

Computed at

2023-07-18 17:52:56.938416

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: agm005809457).

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 agm005809457
data_agm005809457
_cell_length_a     5.01482
_cell_length_b     5.01482
_cell_length_c     8.16308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.02263
_cell_volume       192.88081
_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 0.12506 0.87494 0.00000 1.00000
  Fe2 Fe 0.62505 0.37495 0.00000 1.00000
  Fe3 Fe 0.12479 0.37522 0.50000 1.00000
  Fe4 Fe 0.12505 0.37493 0.00000 1.00000
  Fe5 Fe 0.62478 0.87521 0.50000 1.00000
  Fe6 Fe 0.62507 0.87495 0.00000 1.00000
  Fe7 Fe 0.37332 0.12316 0.75780 1.00000
  Fe8 Fe 0.37332 0.12316 0.24220 1.00000
  Fe9 Fe 0.87684 0.62668 0.75780 1.00000
  Fe10 Fe 0.87684 0.62668 0.24220 1.00000
  Fe11 Fe 0.37551 0.62449 0.75305 1.00000
  Fe12 Fe 0.37551 0.62449 0.24695 1.00000
  Fe13 Fe 0.87462 0.12538 0.75305 1.00000
  Fe14 Fe 0.87462 0.12538 0.24695 1.00000
  Ir1 Ir 0.62481 0.37519 0.50000 1.00000
  Ru1 Ru 0.12481 0.87519 0.50000 1.00000
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