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UNiIr

Alexandria ALEX

Alex-ID: agm005696648 · Space group: Imma (#74)

Basic Information

Formula
UNiIr
Alex-ID
agm005696648
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
97.35
ų
Cell a
4.8979
Å
Cell b
5.1740
Å
Cell c
5.1740
Å
α angle
63.27
°
β angle
61.75
°
γ angle
61.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNiIr
U
2.00 · 33.3%
Ni
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.4653
eV/atom
Corrected total energy
-54.6577
eV
Raw total energy
-54.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.6408
Total magnetisation
3.3384
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

UNi5 UNiIr2 U2NiIr

Computed at

2023-06-17 22:29:11.120431

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: agm005696648).

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 agm005696648
data_agm005696648
_cell_length_a     4.89793
_cell_length_b     5.17405
_cell_length_c     5.17404
_cell_angle_alpha  63.27118
_cell_angle_beta   61.75018
_cell_angle_gamma  61.75020
_cell_volume       97.34566
_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 0.86747 0.38253 0.38253 1.00000
  U2 U 0.13253 0.61747 0.61747 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 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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