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BeIr2

Alexandria ALEX

Alex-ID: agm005444500 · Space group: Cmcm (#63)

Basic Information

Formula
BeIr2
Alex-ID
agm005444500
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
76.67
ų
Cell a
6.5850
Å
Cell b
6.5850
Å
Cell c
4.3304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.90
°

Composition

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

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-0.1749
eV/atom
Corrected total energy
-43.9460
eV
Raw total energy
-43.9460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
4.8957
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

BeIr Ir

Computed at

2023-03-19 05:31:36.293285

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: agm005444500).

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 agm005444500
data_agm005444500
_cell_length_a     6.58501
_cell_length_b     6.58501
_cell_length_c     4.33045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.90335
_cell_volume       76.66562
_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 0.77541 0.22459 0.75000 1.00000
  Be2 Be 0.22459 0.77541 0.25000 1.00000
  Ir1 Ir 0.12490 0.87510 0.75000 1.00000
  Ir2 Ir 0.43003 0.56997 0.75000 1.00000
  Ir3 Ir 0.56997 0.43003 0.25000 1.00000
  Ir4 Ir 0.87510 0.12490 0.25000 1.00000
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