Navigation

HEAS Data Platform · Materials Science Database

Be6HIr2

Alexandria ALEX

Alex-ID: agm097570535 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Be6HIr2
Alex-ID
agm097570535
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
80.13
ų
Cell a
3.4054
Å
Cell b
3.4054
Å
Cell c
6.9098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be6HIr2
Be
6.00 · 66.7%
H
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-0.2907
eV/atom
Corrected total energy
-45.9351
eV
Raw total energy
-45.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Be3Ir BeH2 Be2Ir

Computed at

2025-04-06 23:52:10

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: agm097570535).

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 agm097570535
data_agm097570535
_cell_length_a     3.40539
_cell_length_b     3.40539
_cell_length_c     6.90981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.13094
_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 0.00000 0.00000 0.74916 1.00000
  Be2 Be 0.00000 0.00000 0.25084 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Be4 Be 0.50000 0.00000 0.50000 1.00000
  Be5 Be 0.00000 0.50000 0.00000 1.00000
  Be6 Be 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.74235 1.00000
  Ir2 Ir 0.50000 0.50000 0.25765 1.00000
Get direct link