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H6Se3N

Alexandria ALEX

Alex-ID: agm003580004 · Space group: P2_1/c (#14)

Basic Information

Formula
H6Se3N
Alex-ID
agm003580004
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
270.05
ų
Cell a
4.3805
Å
Cell b
7.6265
Å
Cell c
8.6313
Å
α angle
90.00
°
β angle
110.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Se3N
H
12.00 · 60.0%
Se
6.00 · 30.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3955
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-74.1073
eV
Raw total energy
-74.1073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_562_spg14

Decomposition

H8Se5N2 H7Se2N Se

Computed at

2022-03-29 08:39:51.589602

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: agm003580004).

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 agm003580004
data_agm003580004
_cell_length_a     4.38045
_cell_length_b     7.62652
_cell_length_c     8.63125
_cell_angle_alpha  90.00000
_cell_angle_beta   110.52078
_cell_angle_gamma  90.00000
_cell_volume       270.05254
_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 0.78380 0.05459 0.90825 1.00000
  H2 H 0.45942 0.40988 0.59168 1.00000
  H3 H 0.63822 0.25831 0.30539 1.00000
  H4 H 0.36178 0.74169 0.69461 1.00000
  H5 H 0.54058 0.59012 0.40832 1.00000
  H6 H 0.21620 0.94541 0.09175 1.00000
  H7 H 0.28380 0.44541 0.40825 1.00000
  H8 H 0.95942 0.09012 0.09168 1.00000
  H9 H 0.13822 0.24169 0.80539 1.00000
  H10 H 0.86178 0.75831 0.19461 1.00000
  H11 H 0.04058 0.90988 0.90832 1.00000
  H12 H 0.71620 0.55459 0.59175 1.00000
  Se1 Se 0.39583 0.20858 0.73486 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.60417 0.79142 0.26514 1.00000
  Se4 Se 0.89583 0.29142 0.23486 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.10417 0.70858 0.76514 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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