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Ba4YIr

Alexandria ALEX

Alex-ID: agm005472146 · Space group: F-43m (#216)

Basic Information

Formula
Ba4YIr
Alex-ID
agm005472146
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
240.84
ų
Cell a
6.9837
Å
Cell b
6.9837
Å
Cell c
6.9837
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4YIr
Ba
4.00 · 66.7%
Y
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2477
eV/atom
Formation energy
0.9739
eV/atom
Corrected total energy
-17.1719
eV
Raw total energy
-17.1719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0099
Total magnetisation
2.4153
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Y5Ir3 Ba6Ir Ba

Computed at

2023-03-22 01:43:16.580297

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: agm005472146).

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 agm005472146
data_agm005472146
_cell_length_a     6.98366
_cell_length_b     6.98366
_cell_length_c     6.98366
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       240.84300
_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
  Ba1 Ba 0.37639 0.87082 0.37639 1.00000
  Ba2 Ba 0.87082 0.37639 0.37639 1.00000
  Ba3 Ba 0.37639 0.37639 0.87082 1.00000
  Ba4 Ba 0.37639 0.37639 0.37639 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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