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Na(Se2I)4

Alexandria ALEX

Alex-ID: agm097446339 · Space group: P1 (#1)

Basic Information

Formula
Na(Se2I)4
Alex-ID
agm097446339
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
510.56
ų
Cell a
6.7415
Å
Cell b
12.3489
Å
Cell c
10.4929
Å
α angle
50.28
°
β angle
116.97
°
γ angle
130.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Se2I)4
Na
1.00 · 7.7%
Se
8.00 · 61.5%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-36.6544
eV
Raw total energy
-36.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3532
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C8_2205_spg1

Decomposition

SeI3 Se NaI

Computed at

2025-06-22 06:39:41

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: agm097446339).

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 agm097446339
data_agm097446339
_cell_length_a     6.74146
_cell_length_b     12.34895
_cell_length_c     10.49286
_cell_angle_alpha  50.28081
_cell_angle_beta   116.97214
_cell_angle_gamma  130.39477
_cell_volume       510.56137
_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
  Na1 Na 0.54764 0.04560 0.00692 1.00000
  Se1 Se 0.96012 0.41443 0.19734 1.00000
  Se2 Se 0.39089 0.45350 0.45959 1.00000
  Se3 Se 0.56500 0.69144 0.64632 1.00000
  Se4 Se 0.57930 0.04477 0.58214 1.00000
  Se5 Se 0.60495 0.72162 0.38380 1.00000
  Se6 Se 0.53256 0.23944 0.30114 1.00000
  Se7 Se 0.29170 0.39748 0.79934 1.00000
  Se8 Se 0.30164 0.78530 0.60513 1.00000
  I1 I 0.00256 0.01630 0.99092 1.00000
  I2 I 0.97933 0.68709 0.08142 1.00000
  I3 I 0.81118 0.38963 0.64998 1.00000
  I4 I 0.93313 0.11341 0.29596 1.00000
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