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GeAsCl

Alexandria ALEX

Alex-ID: agm005605504 · Space group: Pnnm (#58)

Basic Information

Formula
GeAsCl
Alex-ID
agm005605504
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
344.83
ų
Cell a
3.8641
Å
Cell b
5.6583
Å
Cell c
15.7713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeAsCl
Ge
4.00 · 33.3%
As
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6044
eV/atom
Corrected total energy
-49.3355
eV
Raw total energy
-49.3354
eV

Electronic Structure

Indirect band gap
1.7511
eV
Direct band gap
1.9850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_98_spg58

Decomposition

GeAs2 GeCl2

Computed at

2023-06-17 05:02:25.841162

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: agm005605504).

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 agm005605504
data_agm005605504
_cell_length_a     3.86410
_cell_length_b     5.65828
_cell_length_c     15.77128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.82601
_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
  Ge1 Ge 0.50000 0.52874 0.20203 1.00000
  Ge2 Ge 0.00000 0.97126 0.70203 1.00000
  Ge3 Ge 1.00000 0.02874 0.29797 1.00000
  Ge4 Ge 0.50000 0.47126 0.79797 1.00000
  As1 As 0.50000 0.23072 0.66570 1.00000
  As2 As 0.00000 0.73072 0.83430 1.00000
  As3 As 1.00000 0.26928 0.16570 1.00000
  As4 As 0.50000 0.76928 0.33430 1.00000
  Cl1 Cl 0.50000 0.23098 0.90935 1.00000
  Cl2 Cl 0.00000 0.73098 0.59065 1.00000
  Cl3 Cl 0.50000 0.76902 0.09065 1.00000
  Cl4 Cl 1.00000 0.26902 0.40935 1.00000
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