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FeMoIr3

Alexandria ALEX

Alex-ID: agm005873263 · Space group: Pnna (#52)

Alexandria Database API

Basic Information

Formula
FeMoIr3
Alex-ID
agm005873263
Elements
3
Sites
20
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
296.51
ų
Cell a
4.9359
Å
Cell b
4.9550
Å
Cell c
12.1238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeMoIr3
Fe
4.00 · 20.0%
Mo
4.00 · 20.0%
Ir
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3964
eV/atom
Formation energy
0.1276
eV/atom
Corrected total energy
-180.9543
eV
Raw total energy
-180.9543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
23.4141
Total magnetisation
9.4191
μB

Additional Information

Prototype ID

ABC3_7621_spg14

Decomposition

MoIr3 Fe

Computed at

2023-07-03 19:22:31.117602

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: agm005873263).

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 agm005873263
data_agm005873263
_cell_length_a     4.93589
_cell_length_b     4.95497
_cell_length_c     12.12382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.51471
_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 0.25000 0.25000 0.03748 1.00000
  Fe2 Fe 0.75000 0.75000 0.96252 1.00000
  Fe3 Fe 0.25000 0.75000 0.46252 1.00000
  Fe4 Fe 0.75000 0.25000 0.53748 1.00000
  Mo1 Mo 0.37561 0.50000 0.25000 1.00000
  Mo2 Mo 0.62439 0.50000 0.75000 1.00000
  Mo3 Mo 0.12439 0.00000 0.25000 1.00000
  Mo4 Mo 0.87561 0.00000 0.75000 1.00000
  Ir1 Ir 0.25000 0.25000 0.45493 1.00000
  Ir2 Ir 0.75000 0.75000 0.54507 1.00000
  Ir3 Ir 0.25000 0.75000 0.04507 1.00000
  Ir4 Ir 0.75000 0.25000 0.95493 1.00000
  Ir5 Ir 0.87159 0.49329 0.14538 1.00000
  Ir6 Ir 0.12841 0.50671 0.85462 1.00000
  Ir7 Ir 0.87159 0.50671 0.35462 1.00000
  Ir8 Ir 0.62841 0.99329 0.35462 1.00000
  Ir9 Ir 0.12841 0.49329 0.64538 1.00000
  Ir10 Ir 0.37159 0.00671 0.64538 1.00000
  Ir11 Ir 0.62841 0.00671 0.14538 1.00000
  Ir12 Ir 0.37159 0.99329 0.85462 1.00000
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