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Y(B2Ir3)2

Alexandria ALEX

Alex-ID: agm003661515 · Space group: I-42m (#121)

Basic Information

Formula
Y(B2Ir3)2
Alex-ID
agm003661515
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
143.74
ų
Cell a
6.1333
Å
Cell b
6.1333
Å
Cell c
6.1333
Å
α angle
78.84
°
β angle
126.64
°
γ angle
126.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(B2Ir3)2
Y
1.00 · 9.1%
B
4.00 · 36.4%
Ir
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2693
eV/atom
Formation energy
-0.2155
eV/atom
Corrected total energy
-88.7088
eV
Raw total energy
-88.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

BIr2 Y2(B2Ir3)3 BIr

Computed at

2022-04-08 10:24:19.055758

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: agm003661515).

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 agm003661515
data_agm003661515
_cell_length_a     6.13332
_cell_length_b     6.13332
_cell_length_c     6.13332
_cell_angle_alpha  78.83892
_cell_angle_beta   126.63991
_cell_angle_gamma  126.63991
_cell_volume       143.73538
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.20602 0.57967 1.00000
  B2 B 0.62635 0.42033 0.42033 1.00000
  B3 B 0.00000 0.57967 0.20602 1.00000
  B4 B 0.37365 0.79398 0.79398 1.00000
  Ir1 Ir 1.00000 0.87632 0.52782 1.00000
  Ir2 Ir 1.00000 0.52782 0.87632 1.00000
  Ir3 Ir 0.65150 0.12368 0.12368 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000
  Ir5 Ir 0.34850 0.47218 0.47218 1.00000
  Ir6 Ir 0.50000 0.50000 0.00000 1.00000
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