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Hf2Be2H5

Alexandria ALEX

Alex-ID: agm007136012 · Space group: Imma (#74)

Basic Information

Formula
Hf2Be2H5
Alex-ID
agm007136012
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
147.35
ų
Cell a
8.2306
Å
Cell b
8.2306
Å
Cell c
8.2306
Å
α angle
152.59
°
β angle
144.85
°
γ angle
45.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Be2H5
Hf
4.00 · 22.2%
Be
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3370
eV/atom
Formation energy
-0.0870
eV/atom
Corrected total energy
-88.6819
eV
Raw total energy
-88.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Hf2Be17 BeH2 HfH2

Computed at

2024-01-27 16:01:40.786580

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: agm007136012).

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 agm007136012
data_agm007136012
_cell_length_a     8.23063
_cell_length_b     8.23063
_cell_length_c     8.23063
_cell_angle_alpha  152.58864
_cell_angle_beta   144.84866
_cell_angle_gamma  45.14150
_cell_volume       147.34553
_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 0.13821 0.63662 0.50158 1.00000
  Hf2 Hf 0.86179 0.36338 0.49842 1.00000
  Hf3 Hf 0.63504 0.13662 0.49842 1.00000
  Hf4 Hf 0.36496 0.86338 0.50158 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.20049 0.25000 0.95049 1.00000
  Be4 Be 0.79951 0.75000 0.04951 1.00000
  H1 H 0.69834 0.69834 0.50000 1.00000
  H2 H 0.30166 0.80166 0.00000 1.00000
  H3 H 0.69834 0.19834 0.00000 1.00000
  H4 H 0.30166 0.30166 0.50000 1.00000
  H5 H 0.96503 0.09162 0.87341 1.00000
  H6 H 0.03497 0.90838 0.12659 1.00000
  H7 H 0.71821 0.59162 0.12659 1.00000
  H8 H 0.28179 0.40838 0.87341 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
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