LiBe(Cu2H3)2

Alexandria ALEX

Alex-ID: agm095937691 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiBe(Cu2H3)2

Alex-ID

agm095937691

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

210.69

Å³

Cell a

5.1485

Cell b

6.2439

Cell c

6.6063

α angle

83.23

β angle

87.53

γ angle

89.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiBe(Cu2H3)2

2.00 · 8.3%

8.00 · 33.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.1460

eV/atom

Formation energy

0.0061

eV/atom

Corrected total energy

-83.2889

Raw total energy

-83.2889

Electronic Structure

Indirect band gap

0.4676

Direct band gap

1.0151

DOS at Fermi level

0.0435

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC4D6_294_spg1

Decomposition

Li2BeH4 BeH2 Cu CuH4

Computed at

2025-05-27 03:53:26

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: agm095937691).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm095937691
data_agm095937691
_cell_length_a     5.14847
_cell_length_b     6.24389
_cell_length_c     6.60625
_cell_angle_alpha  83.22680
_cell_angle_beta   87.53353
_cell_angle_gamma  89.40463
_cell_volume       210.68746
_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 0.54435 0.15100 0.33631 1.00000
  Li2 Li 0.09735 0.45210 0.14071 1.00000
  Be1 Be 0.38972 0.96385 0.04045 1.00000
  Be2 Be 0.89395 0.46860 0.66111 1.00000
  Cu1 Cu 0.57087 0.64324 0.22585 1.00000
  Cu2 Cu 0.36094 0.48179 0.58769 1.00000
  Cu3 Cu 0.87472 0.96515 0.06319 1.00000
  Cu4 Cu 0.13054 0.75591 0.77754 1.00000
  Cu5 Cu 0.64314 0.72327 0.81916 1.00000
  Cu6 Cu 0.61687 0.31906 0.94427 1.00000
  Cu7 Cu 0.86755 0.10257 0.65514 1.00000
  Cu8 Cu 0.88093 0.78745 0.46058 1.00000
  H1 H 0.35259 0.19657 0.06050 1.00000
  H2 H 0.62040 0.97475 0.88268 1.00000
  H3 H 0.84738 0.57019 0.35844 1.00000
  H4 H 0.64236 0.30878 0.66804 1.00000
  H5 H 0.11053 0.30041 0.65297 1.00000
  H6 H 0.89330 0.04753 0.41091 1.00000
  H7 H 0.47682 0.55724 0.00226 1.00000
  H8 H 0.85482 0.23175 0.09364 1.00000
  H9 H 0.14974 0.95056 0.92657 1.00000
  H10 H 0.38558 0.86518 0.25196 1.00000
  H11 H 0.41088 0.74360 0.63628 1.00000
  H12 H 0.38466 0.43943 0.34374 1.00000

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