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As(H4N)3

Alexandria ALEX

Alex-ID: agm070953735 · Space group: P1 (#1)

Basic Information

Formula
As(H4N)3
Alex-ID
agm070953735
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.39
ų
Cell a
4.8089
Å
Cell b
6.6319
Å
Cell c
7.6570
Å
α angle
109.37
°
β angle
109.21
°
γ angle
103.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(H4N)3
As
1.00 · 6.3%
H
12.00 · 75.0%
N
3.00 · 18.8%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-0.2806
eV/atom
Corrected total energy
-71.8742
eV
Raw total energy
-71.8742
eV

Electronic Structure

Indirect band gap
1.0081
eV
Direct band gap
1.0318
eV
DOS at Fermi level
-0.0150
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C12_405_spg1

Decomposition

AsH H9N H3N

Computed at

2024-08-13 23:32:53.933014

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: agm070953735).

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 agm070953735
data_agm070953735
_cell_length_a     4.80891
_cell_length_b     6.63189
_cell_length_c     7.65704
_cell_angle_alpha  109.37443
_cell_angle_beta   109.20856
_cell_angle_gamma  103.74721
_cell_volume       200.38633
_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 0.92933 0.08900 0.97274 1.00000
  H1 H 0.98080 0.94961 0.39859 1.00000
  H2 H 0.10236 0.12098 0.64550 1.00000
  H3 H 0.24432 0.06033 0.07263 1.00000
  H4 H 0.48219 0.56230 0.21844 1.00000
  H5 H 0.10739 0.60122 0.40940 1.00000
  H6 H 0.21114 0.39468 0.45751 1.00000
  H7 H 0.48452 0.65645 0.54623 1.00000
  H8 H 0.36551 0.10290 0.55572 1.00000
  H9 H 0.68935 0.49192 0.08891 1.00000
  H10 H 0.48886 0.65146 0.04128 1.00000
  H11 H 0.95458 0.48907 0.70923 1.00000
  H12 H 0.91329 0.56769 0.78423 1.00000
  N1 N 0.14404 0.10873 0.52019 1.00000
  N2 N 0.27649 0.53109 0.42251 1.00000
  N3 N 0.62591 0.62256 0.15691 1.00000
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