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AgH4WSe4N

Alexandria ALEX

Alex-ID: agm002153447 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
AgH4WSe4N
Alex-ID
agm002153447
Elements
5
Sites
11
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
219.85
ų
Cell a
6.0416
Å
Cell b
6.7453
Å
Cell c
6.7460
Å
α angle
78.45
°
β angle
63.41
°
γ angle
63.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH4WSe4N
H
4.00 · 36.4%
Se
4.00 · 36.4%
Ag
1.00 · 9.1%
W
1.00 · 9.1%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-55.0564
eV
Raw total energy
-55.0564
eV

Electronic Structure

Indirect band gap
1.2080
eV
Direct band gap
1.5305
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4_0_spg1

Decomposition

H8Se5N2 H8W(Se2N)2 Ag2Se WSe2

Computed at

2018-06-13 04:55:47

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: agm002153447).

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 agm002153447
data_agm002153447
_cell_length_a     6.04157
_cell_length_b     6.74532
_cell_length_c     6.74601
_cell_angle_alpha  78.44645
_cell_angle_beta   63.40761
_cell_angle_gamma  63.42059
_cell_volume       219.85251
_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
  H1 H 0.43733 0.06262 0.87166 1.00000
  H2 H 0.37036 0.93766 0.12668 1.00000
  H3 H 0.50133 0.12727 0.06297 1.00000
  H4 H 0.69146 0.87226 0.93801 1.00000
  Se1 Se 0.65694 0.17672 0.42958 1.00000
  Se2 Se 0.26334 0.82324 0.57092 1.00000
  Se3 Se 0.16601 0.57075 0.17682 1.00000
  Se4 Se 0.91328 0.42941 0.82334 1.00000
  Ag1 Ag 0.74996 0.50005 0.50002 1.00000
  W1 W 0.24990 0.50004 0.50015 1.00000
  N1 N 0.50009 0.99998 0.99985 1.00000
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