Navigation

HEAS Data Platform · Materials Science Database

BeGe2H7

Alexandria ALEX

Alex-ID: agm006193571 · Space group: P1 (#1)

Basic Information

Formula
BeGe2H7
Alex-ID
agm006193571
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.95
ų
Cell a
4.8872
Å
Cell b
8.8083
Å
Cell c
6.1678
Å
α angle
131.86
°
β angle
51.92
°
γ angle
137.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeGe2H7
H
7.00 · 70.0%
Ge
2.00 · 20.0%
Be
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2773
eV/atom
Formation energy
0.1956
eV/atom
Corrected total energy
-33.6836
eV
Raw total energy
-33.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1324_spg1

Decomposition

GeH8 Ge BeH2

Computed at

2023-10-19 17:08:10

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: agm006193571).

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 agm006193571
data_agm006193571
_cell_length_a     4.88723
_cell_length_b     8.80828
_cell_length_c     6.16777
_cell_angle_alpha  131.85708
_cell_angle_beta   51.91630
_cell_angle_gamma  137.72427
_cell_volume       128.95324
_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
  H1 H 0.41710 0.88939 0.98551 1.00000
  H2 H 0.46293 0.33256 0.57495 1.00000
  H3 H 0.16483 0.55353 0.12057 1.00000
  H4 H 0.18452 0.13426 0.16200 1.00000
  H5 H 0.50032 0.94561 0.61017 1.00000
  H6 H 0.84026 0.71145 0.36011 1.00000
  H7 H 0.91110 0.43458 0.80077 1.00000
  Ge1 Ge 0.17597 0.90193 0.89731 1.00000
  Ge2 Ge 0.53132 0.49976 0.89449 1.00000
  Be1 Be 0.04405 0.65432 0.06228 1.00000
Get direct link