Navigation

HEAS Data Platform · Materials Science Database

U2(CoIr)3

Alexandria ALEX

Alex-ID: agm009696509 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
U2(CoIr)3
Alex-ID
agm009696509
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
121.26
ų
Cell a
3.9499
Å
Cell b
3.9456
Å
Cell c
7.7811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(CoIr)3
U
2.00 · 25.0%
Co
3.00 · 37.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.4492
eV/atom
Corrected total energy
-74.1245
eV
Raw total energy
-74.1245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
4.6159
Total magnetisation
1.3347
μB

Additional Information

Prototype ID

A2B3C3_198_spg47

Decomposition

UCo2Ir UIr3

Computed at

2025-07-01 18:20:53

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: agm009696509).

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 agm009696509
data_agm009696509
_cell_length_a     3.94985
_cell_length_b     3.94559
_cell_length_c     7.78111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.26473
_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 0.50000 0.50000 0.74255 1.00000
  U2 U 0.50000 0.50000 0.25745 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.74209 1.00000
  Ir2 Ir 0.00000 0.00000 0.25791 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
Get direct link