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Hf2ZrBe2Ir5

Alexandria ALEX

Alex-ID: agm005142934 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2ZrBe2Ir5
Alex-ID
agm005142934
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
301.43
ų
Cell a
3.3710
Å
Cell b
9.4561
Å
Cell c
9.4561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrBe2Ir5
Hf
4.00 · 20.0%
Zr
2.00 · 10.0%
Be
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.9102
eV/atom
Corrected total energy
-178.6283
eV
Raw total energy
-178.6283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
8.5832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

HfZr2Be2Ir5 Hf3Be2Ir5

Computed at

2022-07-14 16:02:31.055911

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: agm005142934).

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 agm005142934
data_agm005142934
_cell_length_a     3.37100
_cell_length_b     9.45611
_cell_length_c     9.45611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.42840
_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 0.00000 0.67507 0.17507 1.00000
  Hf2 Hf 0.00000 0.32493 0.82493 1.00000
  Hf3 Hf 0.00000 0.17507 0.32493 1.00000
  Hf4 Hf 0.00000 0.82493 0.67507 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.11917 0.61917 1.00000
  Be2 Be 0.00000 0.88083 0.38083 1.00000
  Be3 Be 0.00000 0.61917 0.88083 1.00000
  Be4 Be 0.00000 0.38083 0.11917 1.00000
  Ir1 Ir 0.50000 0.21704 0.07290 1.00000
  Ir2 Ir 0.50000 0.78296 0.92710 1.00000
  Ir3 Ir 0.50000 0.07290 0.78296 1.00000
  Ir4 Ir 0.50000 0.71704 0.42710 1.00000
  Ir5 Ir 0.50000 0.92710 0.21704 1.00000
  Ir6 Ir 0.50000 0.28296 0.57290 1.00000
  Ir7 Ir 0.50000 0.57290 0.71704 1.00000
  Ir8 Ir 0.50000 0.42710 0.28296 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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