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U3(FeIr)4

Alexandria ALEX

Alex-ID: agm009870747 · Space group: C2/m (#12)

Basic Information

Formula
U3(FeIr)4
Alex-ID
agm009870747
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.75
ų
Cell a
13.4946
Å
Cell b
13.4946
Å
Cell c
4.0556
Å
α angle
93.97
°
β angle
93.97
°
γ angle
14.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(FeIr)4
U
3.00 · 27.3%
Fe
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2726
eV/atom
Formation energy
-0.1174
eV/atom
Corrected total energy
-104.4511
eV
Raw total energy
-104.4511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.4944
Total magnetisation
1.7145
μB

Additional Information

Prototype ID

A3B4C4_78_spg10

Decomposition

U2FeIr5 Fe UIr

Computed at

2024-06-24 11:55:15.565637

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: agm009870747).

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 agm009870747
data_agm009870747
_cell_length_a     13.49463
_cell_length_b     13.49463
_cell_length_c     4.05558
_cell_angle_alpha  93.96911
_cell_angle_beta   93.96911
_cell_angle_gamma  14.20142
_cell_volume       180.74629
_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
  U1 U 0.85361 0.85361 0.19623 1.00000
  U2 U 0.14639 0.14639 0.80377 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.31585 0.31585 0.80113 1.00000
  Fe2 Fe 0.46028 0.46028 0.12936 1.00000
  Fe3 Fe 0.53972 0.53972 0.87064 1.00000
  Fe4 Fe 0.68415 0.68415 0.19887 1.00000
  Ir1 Ir 0.25913 0.25913 0.26493 1.00000
  Ir2 Ir 0.59580 0.59580 0.37937 1.00000
  Ir3 Ir 0.40420 0.40420 0.62063 1.00000
  Ir4 Ir 0.74087 0.74087 0.73507 1.00000
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