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BeCuH3

Alexandria ALEX

Alex-ID: agm074151887 · Space group: C2 (#5)

Basic Information

Formula
BeCuH3
Alex-ID
agm074151887
Elements
3
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
103.99
ų
Cell a
2.6036
Å
Cell b
2.6035
Å
Cell c
16.3626
Å
α angle
87.30
°
β angle
87.33
°
γ angle
109.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCuH3
Be
3.00 · 20.0%
Cu
3.00 · 20.0%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2687
eV/atom
Formation energy
0.1682
eV/atom
Corrected total energy
-50.2926
eV
Raw total energy
-50.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4477
eV
DOS at Fermi level
0.9388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10832_spg156

Decomposition

CuH4 Cu BeH2

Computed at

2025-06-11 17:31:06

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: agm074151887).

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 agm074151887
data_agm074151887
_cell_length_a     2.60362
_cell_length_b     2.60353
_cell_length_c     16.36257
_cell_angle_alpha  87.30215
_cell_angle_beta   87.33239
_cell_angle_gamma  109.83031
_cell_volume       103.99152
_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
  Be1 Be 0.10841 0.98970 0.10027 1.00000
  Be2 Be 0.68022 0.71972 0.76694 1.00000
  Be3 Be 0.41210 0.29028 0.43367 1.00000
  Cu1 Cu 0.26594 0.72604 0.60023 1.00000
  Cu2 Cu 0.97226 0.42644 0.26704 1.00000
  Cu3 Cu 0.67571 0.13832 0.93360 1.00000
  H1 H 0.46631 0.63192 0.10031 1.00000
  H2 H 0.32236 0.07717 0.76697 1.00000
  H3 H 0.76966 0.93247 0.43365 1.00000
  H4 H 0.13337 0.08241 0.00439 1.00000
  H5 H 0.74281 0.71340 0.67106 1.00000
  H6 H 0.43650 0.38334 0.33785 1.00000
  H7 H 0.01543 0.96314 0.19616 1.00000
  H8 H 0.68456 0.65918 0.86284 1.00000
  H9 H 0.31885 0.26647 0.52950 1.00000
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