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Be2GaH7

Alexandria ALEX

Alex-ID: agm006200993 · Space group: C2 (#5)

Basic Information

Formula
Be2GaH7
Alex-ID
agm006200993
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
85.93
ų
Cell a
7.1367
Å
Cell b
6.4010
Å
Cell c
4.9025
Å
α angle
139.45
°
β angle
40.99
°
γ angle
139.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2GaH7
Be
2.00 · 20.0%
Ga
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
0.0119
eV/atom
Corrected total energy
-33.0406
eV
Raw total energy
-33.0406
eV

Electronic Structure

Indirect band gap
3.1997
eV
Direct band gap
3.6898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_818_spg5

Decomposition

GaH6 Ga BeH2

Computed at

2024-01-02 07:10:54

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: agm006200993).

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 agm006200993
data_agm006200993
_cell_length_a     7.13666
_cell_length_b     6.40097
_cell_length_c     4.90246
_cell_angle_alpha  139.45237
_cell_angle_beta   40.98824
_cell_angle_gamma  139.42360
_cell_volume       85.93095
_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 0.38514 0.99662 0.91951 1.00000
  Be2 Be 0.45914 0.53411 0.09599 1.00000
  Ga1 Ga 0.92585 0.40183 0.14076 1.00000
  H1 H 0.06730 0.69492 0.03005 1.00000
  H2 H 0.92939 0.03689 0.77463 1.00000
  H3 H 0.30512 0.62223 0.13613 1.00000
  H4 H 0.26125 0.16848 0.03355 1.00000
  H5 H 0.58087 0.82442 0.44558 1.00000
  H6 H 0.54339 0.23423 0.19762 1.00000
  H7 H 0.77494 0.54366 0.69433 1.00000
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