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Be2GeB2

Alexandria ALEX

Alex-ID: agm002960163 · Space group: P4/mbm (#127)

Basic Information

Formula
Be2GeB2
Alex-ID
agm002960163
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
95.12
ų
Cell a
6.5066
Å
Cell b
6.5066
Å
Cell c
2.2467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2GeB2
Be
4.00 · 40.0%
Ge
2.00 · 20.0%
B
4.00 · 40.0%

Energy & Stability

Energy above hull
0.9407
eV/atom
Formation energy
0.8759
eV/atom
Corrected total energy
-42.0904
eV
Raw total energy
-42.0904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
2.3647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Be Ge BeB2

Computed at

2016-12-03 23:37:03

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: agm002960163).

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 agm002960163
data_agm002960163
_cell_length_a     6.50656
_cell_length_b     6.50656
_cell_length_c     2.24674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.11631
_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 0.37431 0.87431 0.00000 1.00000
  Be2 Be 0.87431 0.62569 0.00000 1.00000
  Be3 Be 0.62569 0.12569 0.00000 1.00000
  Be4 Be 0.12569 0.37431 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  B1 B 0.16269 0.66269 0.50000 1.00000
  B2 B 0.66269 0.83731 0.50000 1.00000
  B3 B 0.83731 0.33731 0.50000 1.00000
  B4 B 0.33731 0.16269 0.50000 1.00000
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