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U3Co7Ir2

Alexandria ALEX

Alex-ID: agm024364594 · Space group: R-3m (#166)

Basic Information

Formula
U3Co7Ir2
Alex-ID
agm024364594
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.26
ų
Cell a
8.6900
Å
Cell b
8.6900
Å
Cell c
8.6900
Å
α angle
32.69
°
β angle
32.69
°
γ angle
32.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Co7Ir2
U
3.00 · 25.0%
Co
7.00 · 58.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.2150
eV/atom
Corrected total energy
-104.0335
eV
Raw total energy
-104.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.8628
Total magnetisation
-0.4193
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

UCo2Ir UCo3

Computed at

2025-05-15 23:00:41

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: agm024364594).

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 agm024364594
data_agm024364594
_cell_length_a     8.68995
_cell_length_b     8.68995
_cell_length_c     8.68995
_cell_angle_alpha  32.69018
_cell_angle_beta   32.69018
_cell_angle_gamma  32.69018
_cell_volume       170.26500
_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 0.00000 0.00000 1.00000
  U2 U 0.14018 0.14018 0.14018 1.00000
  U3 U 0.85982 0.85982 0.85982 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.08471 0.58750 0.58750 1.00000
  Co3 Co 0.58750 0.58750 0.08471 1.00000
  Co4 Co 0.58750 0.08471 0.58750 1.00000
  Co5 Co 0.91529 0.41250 0.41250 1.00000
  Co6 Co 0.41250 0.91529 0.41250 1.00000
  Co7 Co 0.41250 0.41250 0.91529 1.00000
  Ir1 Ir 0.33345 0.33345 0.33345 1.00000
  Ir2 Ir 0.66655 0.66655 0.66655 1.00000
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