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AsH3

Alexandria ALEX

Alex-ID: agm071154640 · Space group: P1 (#1)

Basic Information

Formula
AsH3
Alex-ID
agm071154640
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
203.18
ų
Cell a
2.8262
Å
Cell b
4.4014
Å
Cell c
16.6329
Å
α angle
87.26
°
β angle
100.50
°
γ angle
91.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsH3
As
4.00 · 25.0%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.0235
eV/atom
Corrected total energy
-57.8505
eV
Raw total energy
-57.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
2.1503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5570_spg1

Decomposition

AsH9 AsH

Computed at

2025-01-15 12:16:07

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: agm071154640).

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 agm071154640
data_agm071154640
_cell_length_a     2.82615
_cell_length_b     4.40141
_cell_length_c     16.63286
_cell_angle_alpha  87.26084
_cell_angle_beta   100.50431
_cell_angle_gamma  91.15037
_cell_volume       203.18349
_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
  As1 As 0.59574 0.35363 0.58174 1.00000
  As2 As 0.58169 0.85507 0.08177 1.00000
  As3 As 0.42512 0.68919 0.94126 1.00000
  As4 As 0.43933 0.18750 0.44124 1.00000
  H1 H 0.58104 0.69654 0.55730 1.00000
  H2 H 0.14777 0.38106 0.20853 1.00000
  H3 H 0.39302 0.01469 0.90238 1.00000
  H4 H 0.84644 0.83311 0.30996 1.00000
  H5 H 0.14086 0.88064 0.70849 1.00000
  H6 H 0.40766 0.51301 0.40234 1.00000
  H7 H 0.56718 0.19800 0.05737 1.00000
  H8 H 0.82041 0.33357 0.81039 1.00000
  H9 H 0.29340 0.25114 0.23048 1.00000
  H10 H 0.73852 0.78011 0.26818 1.00000
  H11 H 0.73478 0.28110 0.76775 1.00000
  H12 H 0.28704 0.75166 0.73081 1.00000
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