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LiBe4(ZnH4)3

Alexandria ALEX

Alex-ID: agm098248652 · Space group: P1 (#1)

Basic Information

Formula
LiBe4(ZnH4)3
Alex-ID
agm098248652
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
189.68
ų
Cell a
4.8422
Å
Cell b
6.6504
Å
Cell c
6.3813
Å
α angle
102.69
°
β angle
104.75
°
γ angle
97.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBe4(ZnH4)3
Li
1.00 · 5.0%
Be
4.00 · 20.0%
Zn
3.00 · 15.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-59.2227
eV
Raw total energy
-59.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_167_spg1

Decomposition

Li2BeH4 BeH2 Zn ZnH2

Computed at

2025-04-29 15:46:14

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: agm098248652).

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 agm098248652
data_agm098248652
_cell_length_a     4.84222
_cell_length_b     6.65035
_cell_length_c     6.38127
_cell_angle_alpha  102.69139
_cell_angle_beta   104.74531
_cell_angle_gamma  97.99470
_cell_volume       189.68356
_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 0.21771 0.10993 0.95561 1.00000
  Be1 Be 0.58526 0.95596 0.15613 1.00000
  Be2 Be 0.00177 0.41415 0.83893 1.00000
  Be3 Be 0.92052 0.07246 0.54473 1.00000
  Be4 Be 0.45183 0.54786 0.49492 1.00000
  Zn1 Zn 0.93624 0.43815 0.45700 1.00000
  Zn2 Zn 0.53983 0.90034 0.68161 1.00000
  Zn3 Zn 0.55749 0.57802 0.89298 1.00000
  H1 H 0.28665 0.40285 0.96550 1.00000
  H2 H 0.83814 0.12936 0.33517 1.00000
  H3 H 0.30530 0.96982 0.17278 1.00000
  H4 H 0.02967 0.58301 0.73463 1.00000
  H5 H 0.68410 0.76214 0.14612 1.00000
  H6 H 0.82102 0.18926 0.71924 1.00000
  H7 H 0.62405 0.05423 0.97582 1.00000
  H8 H 0.82709 0.44768 0.98770 1.00000
  H9 H 0.18683 0.00496 0.63242 1.00000
  H10 H 0.40780 0.39501 0.61598 1.00000
  H11 H 0.60626 0.47593 0.33446 1.00000
  H12 H 0.17245 0.56887 0.35826 1.00000
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