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Hf5(BeH6)2

Alexandria ALEX

Alex-ID: agm003370164 · Space group: C2/m (#12)

Basic Information

Formula
Hf5(BeH6)2
Alex-ID
agm003370164
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.92
ų
Cell a
5.2199
Å
Cell b
5.8841
Å
Cell c
6.1397
Å
α angle
104.89
°
β angle
90.00
°
γ angle
116.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(BeH6)2
Hf
5.00 · 26.3%
Be
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
-0.2774
eV/atom
Corrected total energy
-101.3679
eV
Raw total energy
-101.3679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1709
eV
DOS at Fermi level
3.5342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Hf2Be17 BeH2 HfH2

Computed at

2022-02-06 21:10:05.637613

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: agm003370164).

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 agm003370164
data_agm003370164
_cell_length_a     5.21990
_cell_length_b     5.88406
_cell_length_c     6.13973
_cell_angle_alpha  104.88514
_cell_angle_beta   90.00000
_cell_angle_gamma  116.33140
_cell_volume       161.91996
_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 0.32858 0.65716 0.65686 1.00000
  Hf2 Hf 0.32520 0.65040 0.16705 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.67480 0.34960 0.83295 1.00000
  Hf5 Hf 0.67142 0.34284 0.34314 1.00000
  Be1 Be 0.78537 1.00000 1.00000 1.00000
  Be2 Be 0.21463 0.00000 0.00000 1.00000
  H1 H 0.99844 0.99688 0.16689 1.00000
  H2 H 0.09213 0.67754 0.91865 1.00000
  H3 H 0.58541 0.67754 0.91865 1.00000
  H4 H 0.07242 0.67237 0.41738 1.00000
  H5 H 0.59996 0.67237 0.41738 1.00000
  H6 H 0.50216 0.00432 0.84847 1.00000
  H7 H 0.49784 0.99568 0.15153 1.00000
  H8 H 0.92758 0.32763 0.58262 1.00000
  H9 H 0.40004 0.32763 0.58262 1.00000
  H10 H 0.90787 0.32246 0.08135 1.00000
  H11 H 0.41459 0.32246 0.08135 1.00000
  H12 H 0.00156 0.00312 0.83311 1.00000
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