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HEAS Data Platform · Materials Science Database

U2BIr6

Alexandria ALEX

Alex-ID: agm095652372 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
U2BIr6
Alex-ID
agm095652372
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.84
ų
Cell a
4.2085
Å
Cell b
4.2085
Å
Cell c
8.1216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2BIr6
U
2.00 · 22.2%
B
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.4799
eV/atom
Corrected total energy
-86.7389
eV
Raw total energy
-86.7389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3281
Total magnetisation
1.7873
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

UB2Ir3 UIr3

Computed at

2025-04-06 17:18:34

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: agm095652372).

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 agm095652372
data_agm095652372
_cell_length_a     4.20845
_cell_length_b     4.20845
_cell_length_c     8.12158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.84191
_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 0.26118 1.00000
  U2 U 0.50000 0.50000 0.73882 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.50000 0.50000 1.00000
  Ir5 Ir 0.00000 0.00000 0.26039 1.00000
  Ir6 Ir 0.00000 0.00000 0.73961 1.00000
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