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BaY3Ir

Alexandria ALEX

Alex-ID: agm003151663 · Space group: Pmmm (#47)

Basic Information

Formula
BaY3Ir
Alex-ID
agm003151663
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
357.82
ų
Cell a
5.5310
Å
Cell b
7.8490
Å
Cell c
8.2422
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaY3Ir
Y
6.00 · 60.0%
Ir
2.00 · 20.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-63.5166
eV
Raw total energy
-63.5166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.3687
Total magnetisation
0.5336
μB

Additional Information

Prototype ID

ABC3_993_spg47

Decomposition

Y3Ir Ba

Computed at

2016-03-11 07:55:24

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: agm003151663).

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 agm003151663
data_agm003151663
_cell_length_a     5.53101
_cell_length_b     7.84896
_cell_length_c     8.24224
_cell_angle_alpha  89.98489
_cell_angle_beta   89.99931
_cell_angle_gamma  90.00034
_cell_volume       357.81745
_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 0.86491 0.43579 0.40141 1.00000
  Y2 Y 0.86549 0.43634 0.90150 1.00000
  Y3 Y 0.36525 0.20434 0.15172 1.00000
  Y4 Y 0.36524 0.20437 0.65117 1.00000
  Y5 Y 0.36526 0.66777 0.15104 1.00000
  Y6 Y 0.36526 0.66775 0.65160 1.00000
  Ir1 Ir 0.36490 0.43638 0.40138 1.00000
  Ir2 Ir 0.36550 0.43574 0.90140 1.00000
  Ba1 Ba 0.86537 0.93551 0.40129 1.00000
  Ba2 Ba 0.86526 0.93668 0.90130 1.00000
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