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Li2BeZnH6

Alexandria ALEX

Alex-ID: agm008148409 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2BeZnH6
Alex-ID
agm008148409
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.30
ų
Cell a
8.8798
Å
Cell b
8.8798
Å
Cell c
8.8798
Å
α angle
30.75
°
β angle
30.75
°
γ angle
30.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2BeZnH6
Li
4.00 · 20.0%
Be
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1930
eV/atom
Formation energy
-0.0901
eV/atom
Corrected total energy
-58.3432
eV
Raw total energy
-58.3432
eV

Electronic Structure

Indirect band gap
0.0365
eV
Direct band gap
0.9039
eV
DOS at Fermi level
0.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_94_spg166

Decomposition

Li2BeH4 ZnH2

Computed at

2024-02-08 18:07:57

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: agm008148409).

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 agm008148409
data_agm008148409
_cell_length_a     8.87977
_cell_length_b     8.87977
_cell_length_c     8.87977
_cell_angle_alpha  30.74816
_cell_angle_beta   30.74816
_cell_angle_gamma  30.74816
_cell_volume       162.29777
_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 0.10515 0.10515 0.10515 1.00000
  Li2 Li 0.89485 0.89485 0.89485 1.00000
  Li3 Li 0.27127 0.27127 0.27127 1.00000
  Li4 Li 0.72873 0.72873 0.72873 1.00000
  Be1 Be 0.41169 0.41169 0.41169 1.00000
  Be2 Be 0.58831 0.58831 0.58831 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.12462 0.61519 0.61519 1.00000
  H2 H 0.61519 0.61519 0.12462 1.00000
  H3 H 0.61519 0.12462 0.61519 1.00000
  H4 H 0.87538 0.38481 0.38481 1.00000
  H5 H 0.38481 0.38481 0.87538 1.00000
  H6 H 0.38481 0.87538 0.38481 1.00000
  H7 H 0.29747 0.78467 0.78467 1.00000
  H8 H 0.78467 0.78467 0.29747 1.00000
  H9 H 0.78467 0.29747 0.78467 1.00000
  H10 H 0.70253 0.21533 0.21533 1.00000
  H11 H 0.21533 0.21533 0.70253 1.00000
  H12 H 0.21533 0.70253 0.21533 1.00000
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