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U6CrIr2

Alexandria ALEX

Alex-ID: agm017172415 · Space group: C2/m (#12)

Basic Information

Formula
U6CrIr2
Alex-ID
agm017172415
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.89
ų
Cell a
5.4547
Å
Cell b
5.4547
Å
Cell c
8.4324
Å
α angle
58.96
°
β angle
58.96
°
γ angle
51.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6CrIr2
U
6.00 · 66.7%
Cr
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.1784
eV/atom
Corrected total energy
-96.6804
eV
Raw total energy
-96.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
17.0941
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_843_spg71

Decomposition

U Cr UIr

Computed at

2024-10-03 18:24:15.444105

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: agm017172415).

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 agm017172415
data_agm017172415
_cell_length_a     5.45468
_cell_length_b     5.45468
_cell_length_c     8.43239
_cell_angle_alpha  58.96434
_cell_angle_beta   58.96434
_cell_angle_gamma  51.44302
_cell_volume       160.89248
_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 0.83328 0.83328 0.63649 1.00000
  U2 U 0.83216 0.83216 0.25904 1.00000
  U3 U 0.16784 0.16784 0.74096 1.00000
  U4 U 0.16847 0.16847 0.05229 1.00000
  U5 U 0.83153 0.83153 0.94771 1.00000
  U6 U 0.16672 0.16672 0.36351 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.52778 0.52778 0.64874 1.00000
  Ir2 Ir 0.47222 0.47222 0.35126 1.00000
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