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UCoIr

Alexandria ALEX

Alex-ID: agm005697390 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
UCoIr
Alex-ID
agm005697390
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
95.63
ų
Cell a
4.9919
Å
Cell b
5.1240
Å
Cell c
5.1240
Å
α angle
62.65
°
β angle
60.85
°
γ angle
60.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCoIr
U
2.00 · 33.3%
Co
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.4166
eV/atom
Corrected total energy
-57.0455
eV
Raw total energy
-57.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.6133
Total magnetisation
1.9404
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

UCo2Ir UIr

Computed at

2023-06-17 05:32:24.738500

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: agm005697390).

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 agm005697390
data_agm005697390
_cell_length_a     4.99193
_cell_length_b     5.12396
_cell_length_c     5.12396
_cell_angle_alpha  62.65121
_cell_angle_beta   60.84878
_cell_angle_gamma  60.84878
_cell_volume       95.63118
_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 0.87362 0.37638 0.37638 1.00000
  U2 U 0.12638 0.62362 0.62362 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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