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BeAlIr

Alexandria ALEX

Alex-ID: agm005679576 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BeAlIr
Alex-ID
agm005679576
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.87
ų
Cell a
2.8988
Å
Cell b
2.8988
Å
Cell c
9.7237
Å
α angle
98.57
°
β angle
98.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAlIr
Be
2.00 · 33.3%
Al
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-0.5805
eV/atom
Corrected total energy
-36.1483
eV
Raw total energy
-36.1483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7597_spg139

Decomposition

Be4AlIr AlIr

Computed at

2023-06-16 21:50:24.899717

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: agm005679576).

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 agm005679576
data_agm005679576
_cell_length_a     2.89879
_cell_length_b     2.89879
_cell_length_c     9.72369
_cell_angle_alpha  98.57231
_cell_angle_beta   98.57238
_cell_angle_gamma  90.00001
_cell_volume       79.87190
_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
  Be1 Be 0.28186 0.28186 0.56372 1.00000
  Be2 Be 0.71814 0.71814 0.43628 1.00000
  Al1 Al 0.56988 0.56988 0.13976 1.00000
  Al2 Al 0.43012 0.43012 0.86024 1.00000
  Ir1 Ir 0.15353 0.15353 0.30707 1.00000
  Ir2 Ir 0.84647 0.84647 0.69293 1.00000
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