Navigation

HEAS Data Platform · Materials Science Database

Hf2BeIr6

Alexandria ALEX

Alex-ID: agm005809912 · Space group: Fm-3m (#225)

Basic Information

Formula
Hf2BeIr6
Alex-ID
agm005809912
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
134.48
ų
Cell a
5.7507
Å
Cell b
5.7507
Å
Cell c
5.7507
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2BeIr6
Hf
2.00 · 22.2%
Be
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.7479
eV/atom
Corrected total energy
-83.5305
eV
Raw total energy
-83.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
1.9990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Hf3Be2Ir5 BeIr HfIr3

Computed at

2023-07-06 11:32:08.433099

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: agm005809912).

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 agm005809912
data_agm005809912
_cell_length_a     5.75074
_cell_length_b     5.75074
_cell_length_c     5.75067
_cell_angle_alpha  60.00034
_cell_angle_beta   60.00034
_cell_angle_gamma  59.99972
_cell_volume       134.47848
_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
  Hf1 Hf 0.25000 0.25000 0.24997 1.00000
  Hf2 Hf 0.75000 0.75000 0.75003 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.23849 0.23849 0.76152 1.00000
  Ir2 Ir 0.23845 0.76149 0.23851 1.00000
  Ir3 Ir 0.76155 0.23851 0.76149 1.00000
  Ir4 Ir 0.76149 0.23845 0.23851 1.00000
  Ir5 Ir 0.23851 0.76155 0.76149 1.00000
  Ir6 Ir 0.76151 0.76151 0.23848 1.00000
Get direct link