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BeGe2As3

Alexandria ALEX

Alex-ID: agm005664099 · Space group: Imm2 (#44)

Basic Information

Formula
BeGe2As3
Alex-ID
agm005664099
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
132.58
ų
Cell a
3.9432
Å
Cell b
5.5790
Å
Cell c
6.9273
Å
α angle
113.75
°
β angle
106.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeGe2As3
Be
1.00 · 16.7%
Ge
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.0291
eV/atom
Corrected total energy
-27.0843
eV
Raw total energy
-27.0843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

GeAs BeGeAs2

Computed at

2023-08-07 05:39:17.679338

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: agm005664099).

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 agm005664099
data_agm005664099
_cell_length_a     3.94321
_cell_length_b     5.57901
_cell_length_c     6.92727
_cell_angle_alpha  113.74610
_cell_angle_beta   106.53582
_cell_angle_gamma  90.00000
_cell_volume       132.57770
_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 0.50000 0.23703 0.00000 1.00000
  Ge1 Ge 0.83743 0.59435 0.67485 1.00000
  Ge2 Ge 0.16257 0.91950 0.32515 1.00000
  As1 As 1.00000 0.04231 0.00000 1.00000
  As2 As 0.34739 0.32226 0.69478 1.00000
  As3 As 0.65261 0.62748 0.30522 1.00000
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