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H7SeN2

Alexandria ALEX

Alex-ID: agm006198328 · Space group: R3m (#160)

Basic Information

Formula
H7SeN2
Alex-ID
agm006198328
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
112.84
ų
Cell a
6.2130
Å
Cell b
6.2228
Å
Cell c
4.9075
Å
α angle
128.81
°
β angle
50.76
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7SeN2
H
7.00 · 70.0%
Se
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.4024
eV/atom
Corrected total energy
-46.0973
eV
Raw total energy
-46.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3506
eV
DOS at Fermi level
1.6592
Total magnetisation
1.0035
μB

Additional Information

Prototype ID

AB2C7_815_spg166

Decomposition

H4SeN H3N

Computed at

2023-11-21 15:29:55

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: agm006198328).

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 agm006198328
data_agm006198328
_cell_length_a     6.21302
_cell_length_b     6.22279
_cell_length_c     4.90745
_cell_angle_alpha  128.80618
_cell_angle_beta   50.75574
_cell_angle_gamma  119.94095
_cell_volume       112.83794
_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 0.21112 0.84877 0.01411 1.00000
  H2 H 0.73030 0.87281 0.99976 1.00000
  H3 H 0.45490 0.59985 0.00299 1.00000
  H4 H 0.21235 0.11645 0.00952 1.00000
  H5 H 0.49434 0.83412 0.43301 1.00000
  H6 H 0.48207 0.11652 0.00970 1.00000
  H7 H 0.72944 0.59990 0.00321 1.00000
  Se1 Se 0.97606 0.35291 0.98834 1.00000
  N1 N 0.33663 0.99245 0.90674 1.00000
  N2 N 0.60519 0.72361 0.10078 1.00000
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