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Li3Be3AgH12

Alexandria ALEX

Alex-ID: agm079265441 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
Li3Be3AgH12
Alex-ID
agm079265441
Elements
4
Sites
19
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
173.09
ų
Cell a
5.5730
Å
Cell b
5.5730
Å
Cell c
5.5730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Be3AgH12
Li
3.00 · 15.8%
Be
3.00 · 15.8%
Ag
1.00 · 5.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.5765
eV/atom
Formation energy
0.3245
eV/atom
Corrected total energy
-52.4834
eV
Raw total energy
-52.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D12_62_spg146

Decomposition

LiH9 Li2BeH4 BeH2 Ag

Computed at

2025-06-11 15:25:56

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: agm079265441).

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 agm079265441
data_agm079265441
_cell_length_a     5.57299
_cell_length_b     5.57299
_cell_length_c     5.57299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.08731
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  H1 H 0.17188 0.72100 0.50000 1.00000
  H2 H 0.82812 0.27900 0.50000 1.00000
  H3 H 0.82812 0.72100 0.50000 1.00000
  H4 H 0.17188 0.27900 0.50000 1.00000
  H5 H 0.50000 0.17188 0.72100 1.00000
  H6 H 0.50000 0.82812 0.27900 1.00000
  H7 H 0.50000 0.82812 0.72100 1.00000
  H8 H 0.50000 0.17188 0.27900 1.00000
  H9 H 0.72100 0.50000 0.17188 1.00000
  H10 H 0.27900 0.50000 0.82812 1.00000
  H11 H 0.72100 0.50000 0.82812 1.00000
  H12 H 0.27900 0.50000 0.17188 1.00000
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