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Li2HfBeH8

Alexandria ALEX

Alex-ID: agm094973577 · Space group: P1 (#1)

Basic Information

Formula
Li2HfBeH8
Alex-ID
agm094973577
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.63
ų
Cell a
5.4855
Å
Cell b
3.7241
Å
Cell c
5.1605
Å
α angle
105.92
°
β angle
74.63
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HfBeH8
Li
2.00 · 16.7%
Hf
1.00 · 8.3%
Be
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.3411
eV/atom
Corrected total energy
-47.5188
eV
Raw total energy
-47.5188
eV

Electronic Structure

Indirect band gap
2.2976
eV
Direct band gap
2.6439
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_47_spg12

Decomposition

LiH9 Hf4H15 Li2BeH4 BeH2

Computed at

2025-05-28 05:03:42

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: agm094973577).

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 agm094973577
data_agm094973577
_cell_length_a     5.48553
_cell_length_b     3.72406
_cell_length_c     5.16051
_cell_angle_alpha  105.91854
_cell_angle_beta   74.62605
_cell_angle_gamma  109.81776
_cell_volume       93.63231
_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
  Li1 Li 0.60059 0.33823 0.25100 1.00000
  Li2 Li 0.39062 0.90099 0.74938 1.00000
  Hf1 Hf 0.00050 0.05459 0.49130 1.00000
  Be1 Be 0.00228 0.14839 0.99941 1.00000
  H1 H 0.67166 0.68434 0.56964 1.00000
  H2 H 0.99608 0.51377 0.28893 1.00000
  H3 H 0.00241 0.77941 0.75530 1.00000
  H4 H 0.22896 0.12528 0.12105 1.00000
  H5 H 0.20841 0.37869 0.77947 1.00000
  H6 H 0.78664 0.92147 0.20276 1.00000
  H7 H 0.78276 0.20358 0.86669 1.00000
  H8 H 0.32910 0.95124 0.42507 1.00000
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