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SeIN

Alexandria ALEX

Alex-ID: agm005643443 · Space group: P2_1/m (#11)

Basic Information

Formula
SeIN
Alex-ID
agm005643443
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.80
ų
Cell a
3.2855
Å
Cell b
4.6124
Å
Cell c
13.6303
Å
α angle
73.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeIN
Se
2.00 · 33.3%
I
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
1.8130
eV/atom
Formation energy
1.6903
eV/atom
Corrected total energy
-15.8445
eV
Raw total energy
-15.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
1.5423
Total magnetisation
5.8430
μB

Additional Information

Prototype ID

ABC_11033_spg11

Decomposition

SeI3 IN4 Se

Computed at

2023-06-20 14:51:34.779619

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: agm005643443).

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 agm005643443
data_agm005643443
_cell_length_a     3.28554
_cell_length_b     4.61245
_cell_length_c     13.63030
_cell_angle_alpha  73.25427
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.79890
_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
  Se1 Se 0.25000 0.17834 0.95478 1.00000
  Se2 Se 0.75000 0.82166 0.04522 1.00000
  I1 I 0.75000 0.58890 0.75214 1.00000
  I2 I 0.25000 0.41110 0.24786 1.00000
  N1 N 0.75000 0.84904 0.38937 1.00000
  N2 N 0.25000 0.15096 0.61063 1.00000
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