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U4Co12Ir

Alexandria ALEX

Alex-ID: agm006018329 · Space group: Im-3m (#229)

Basic Information

Formula
U4Co12Ir
Alex-ID
agm006018329
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
233.96
ų
Cell a
6.7234
Å
Cell b
6.7234
Å
Cell c
6.7234
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Co12Ir
U
4.00 · 23.5%
Co
12.00 · 70.6%
Ir
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.1337
eV/atom
Corrected total energy
-141.7716
eV
Raw total energy
-141.7716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9283
Total magnetisation
1.9712
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

UCo2Ir UCo3 Co

Computed at

2023-08-08 10:35:40.795498

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: agm006018329).

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 agm006018329
data_agm006018329
_cell_length_a     6.72339
_cell_length_b     6.72339
_cell_length_c     6.72339
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       233.96079
_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 0.00000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  U4 U 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.31144 0.31144 0.00000 1.00000
  Co2 Co 0.68856 0.68856 0.00000 1.00000
  Co3 Co 0.68856 0.00000 0.68856 1.00000
  Co4 Co 0.31144 0.00000 0.31144 1.00000
  Co5 Co 0.00000 0.31144 0.31144 1.00000
  Co6 Co 0.00000 0.68856 0.68856 1.00000
  Co7 Co 0.25000 0.75000 0.50000 1.00000
  Co8 Co 0.75000 0.25000 0.50000 1.00000
  Co9 Co 0.25000 0.50000 0.75000 1.00000
  Co10 Co 0.75000 0.50000 0.25000 1.00000
  Co11 Co 0.50000 0.25000 0.75000 1.00000
  Co12 Co 0.50000 0.75000 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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