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GeAs2H

Alexandria ALEX

Alex-ID: agm003623964 · Space group: C2 (#5)

Basic Information

Formula
GeAs2H
Alex-ID
agm003623964
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
170.50
ų
Cell a
3.8532
Å
Cell b
7.2887
Å
Cell c
6.9622
Å
α angle
114.34
°
β angle
90.01
°
γ angle
105.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeAs2H
Ge
2.00 · 25.0%
As
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-33.5842
eV
Raw total energy
-33.5842
eV

Electronic Structure

Indirect band gap
0.6882
eV
Direct band gap
0.8049
eV
DOS at Fermi level
-0.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8050_spg5

Decomposition

AsH GeAs

Computed at

2022-04-14 13:38:07.579527

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: agm003623964).

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 agm003623964
data_agm003623964
_cell_length_a     3.85318
_cell_length_b     7.28868
_cell_length_c     6.96216
_cell_angle_alpha  114.34092
_cell_angle_beta   90.01244
_cell_angle_gamma  105.30735
_cell_volume       170.50080
_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 0.59781 0.00313 0.63065 1.00000
  Ge2 Ge 0.26333 0.33403 0.51070 1.00000
  As1 As 0.01537 0.83620 0.73604 1.00000
  As2 As 0.79813 0.99214 0.27771 1.00000
  As3 As 0.84775 0.50131 0.40578 1.00000
  As4 As 0.47405 0.34506 0.86376 1.00000
  H1 H 0.00579 0.83588 0.27380 1.00000
  H2 H 0.83743 0.50210 0.86855 1.00000
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