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Be2GeH4

Alexandria ALEX

Alex-ID: agm097570925 · Space group: P1 (#1)

Basic Information

Formula
Be2GeH4
Alex-ID
agm097570925
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
141.16
ų
Cell a
6.3853
Å
Cell b
4.9674
Å
Cell c
4.9695
Å
α angle
102.75
°
β angle
113.20
°
γ angle
82.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2GeH4
Be
4.00 · 28.6%
Ge
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2272
eV/atom
Formation energy
0.0922
eV/atom
Corrected total energy
-48.7665
eV
Raw total energy
-48.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.8310
eV
DOS at Fermi level
1.1154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1195_spg15

Decomposition

Ge BeH2

Computed at

2025-04-29 16:42:31

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: agm097570925).

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 agm097570925
data_agm097570925
_cell_length_a     6.38532
_cell_length_b     4.96740
_cell_length_c     4.96948
_cell_angle_alpha  102.75347
_cell_angle_beta   113.19876
_cell_angle_gamma  82.63497
_cell_volume       141.15550
_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 0.07487 0.95717 0.18844 1.00000
  Be2 Be 0.81470 0.10066 0.44975 1.00000
  Be3 Be 0.00544 0.41102 0.91958 1.00000
  Be4 Be 0.50008 0.85601 0.48610 1.00000
  Ge1 Ge 0.41174 0.44129 0.14135 1.00000
  Ge2 Ge 0.60540 0.54871 0.83455 1.00000
  H1 H 0.97679 0.21719 0.09002 1.00000
  H2 H 0.05625 0.71726 0.95031 1.00000
  H3 H 0.62652 0.19476 0.19870 1.00000
  H4 H 0.48190 0.86196 0.78512 1.00000
  H5 H 0.98255 0.30186 0.61944 1.00000
  H6 H 0.94309 0.87623 0.33504 1.00000
  H7 H 0.71738 0.97834 0.60632 1.00000
  H8 H 0.30330 0.03753 0.39527 1.00000
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