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Y2GaB2Ir5

Alexandria ALEX

Alex-ID: agm005135437 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2GaB2Ir5
Alex-ID
agm005135437
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
293.24
ų
Cell a
3.1778
Å
Cell b
9.6060
Å
Cell c
9.6060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2GaB2Ir5
Y
4.00 · 20.0%
Ga
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.7149
eV/atom
Corrected total energy
-161.5285
eV
Raw total energy
-161.5285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
5.9847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Y3Ga2Ir7 Y3(B3Ir4)2 Y2Ga5Ir3 Ga5Ir3

Computed at

2022-07-14 13:14:52.177152

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: agm005135437).

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 agm005135437
data_agm005135437
_cell_length_a     3.17780
_cell_length_b     9.60605
_cell_length_c     9.60605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.23529
_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 0.67696 0.17696 1.00000
  Y2 Y 0.00000 0.32304 0.82304 1.00000
  Y3 Y 0.00000 0.17696 0.32304 1.00000
  Y4 Y 0.00000 0.82304 0.67696 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12183 0.62183 1.00000
  B2 B 0.00000 0.87817 0.37817 1.00000
  B3 B 0.00000 0.62183 0.87817 1.00000
  B4 B 0.00000 0.37817 0.12183 1.00000
  Ir1 Ir 0.50000 0.21956 0.06845 1.00000
  Ir2 Ir 0.50000 0.78044 0.93155 1.00000
  Ir3 Ir 0.50000 0.06845 0.78044 1.00000
  Ir4 Ir 0.50000 0.71956 0.43155 1.00000
  Ir5 Ir 0.50000 0.93155 0.21956 1.00000
  Ir6 Ir 0.50000 0.28044 0.56845 1.00000
  Ir7 Ir 0.50000 0.56845 0.71956 1.00000
  Ir8 Ir 0.50000 0.43155 0.28044 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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