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Hf5BeRu4

Alexandria ALEX

Alex-ID: agm006113072 · Space group: P4/mmm (#123)

Basic Information

Formula
Hf5BeRu4
Alex-ID
agm006113072
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.91
ų
Cell a
3.2347
Å
Cell b
3.2347
Å
Cell c
16.0484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5BeRu4
Hf
5.00 · 50.0%
Be
1.00 · 10.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.6652
eV/atom
Corrected total energy
-97.2491
eV
Raw total energy
-97.2491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.1754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

HfBe4Ru Hf HfRu

Computed at

2023-10-10 17:41:54

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: agm006113072).

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 agm006113072
data_agm006113072
_cell_length_a     3.23466
_cell_length_b     3.23466
_cell_length_c     16.04843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.91476
_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 0.50000 0.50000 0.09547 1.00000
  Hf2 Hf 0.50000 0.50000 0.29717 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.70283 1.00000
  Hf5 Hf 0.50000 0.50000 0.90453 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.19491 1.00000
  Ru2 Ru 0.00000 0.00000 0.39837 1.00000
  Ru3 Ru 0.00000 0.00000 0.60163 1.00000
  Ru4 Ru 0.00000 0.00000 0.80509 1.00000
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