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LiBeCuH4

Alexandria ALEX

Alex-ID: agm090946348 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiBeCuH4
Alex-ID
agm090946348
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
126.99
ų
Cell a
4.3699
Å
Cell b
4.6358
Å
Cell c
6.2693
Å
α angle
90.00
°
β angle
89.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeCuH4
Li
2.00 · 14.3%
Be
2.00 · 14.3%
Cu
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-46.9216
eV
Raw total energy
-46.9216
eV

Electronic Structure

Indirect band gap
2.2986
eV
Direct band gap
2.4014
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1190_spg2

Decomposition

Li2BeH4 BeH2 Cu CuH4

Computed at

2025-05-26 22:33:19

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: agm090946348).

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 agm090946348
data_agm090946348
_cell_length_a     4.36990
_cell_length_b     4.63581
_cell_length_c     6.26926
_cell_angle_alpha  90.00000
_cell_angle_beta   89.06940
_cell_angle_gamma  90.00000
_cell_volume       126.98583
_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 0.90812 0.25000 0.21954 1.00000
  Li2 Li 0.09188 0.75000 0.78046 1.00000
  Be1 Be 0.19005 0.75000 0.24470 1.00000
  Be2 Be 0.80995 0.25000 0.75530 1.00000
  Cu1 Cu 0.63289 0.75000 0.46045 1.00000
  Cu2 Cu 0.36711 0.25000 0.53955 1.00000
  H1 H 0.33538 0.49495 0.33847 1.00000
  H2 H 0.66462 0.50505 0.66153 1.00000
  H3 H 0.66462 0.99495 0.66153 1.00000
  H4 H 0.33538 0.00505 0.33847 1.00000
  H5 H 0.85821 0.75000 0.25429 1.00000
  H6 H 0.14179 0.25000 0.74571 1.00000
  H7 H 0.73613 0.25000 0.97019 1.00000
  H8 H 0.26387 0.75000 0.02981 1.00000
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