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BeIr2

Alexandria ALEX

Alex-ID: agm005482027 · Space group: I4/mcm (#140)

Basic Information

Formula
BeIr2
Alex-ID
agm005482027
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
73.86
ų
Cell a
4.6415
Å
Cell b
4.6415
Å
Cell c
4.6415
Å
α angle
103.30
°
β angle
103.30
°
γ angle
122.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeIr2
Be
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-44.1014
eV
Raw total energy
-44.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
7.7588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

BeIr Ir

Computed at

2023-03-19 05:31:47.042688

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: agm005482027).

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 agm005482027
data_agm005482027
_cell_length_a     4.64149
_cell_length_b     4.64149
_cell_length_c     4.64149
_cell_angle_alpha  103.30153
_cell_angle_beta   103.30153
_cell_angle_gamma  122.67334
_cell_volume       73.85615
_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 0.25000 0.25000 0.00000 1.00000
  Be2 Be 0.75000 0.75000 0.00000 1.00000
  Ir1 Ir 0.34232 0.15768 0.50000 1.00000
  Ir2 Ir 0.65768 0.84232 0.50000 1.00000
  Ir3 Ir 0.15768 0.65768 0.81536 1.00000
  Ir4 Ir 0.84232 0.34232 0.18464 1.00000
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