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Na8Se6Cl

Alexandria ALEX

Alex-ID: agm072397700 · Space group: C2/m (#12)

Basic Information

Formula
Na8Se6Cl
Alex-ID
agm072397700
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.21
ų
Cell a
4.3488
Å
Cell b
8.9704
Å
Cell c
11.3144
Å
α angle
83.41
°
β angle
78.96
°
γ angle
75.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Se6Cl
Na
8.00 · 53.3%
Se
6.00 · 40.0%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.9595
eV/atom
Corrected total energy
-47.1430
eV
Raw total energy
-47.1430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_820_spg12

Decomposition

NaSe Na2Se NaCl

Computed at

2024-10-06 20:06:05.990993

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: agm072397700).

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 agm072397700
data_agm072397700
_cell_length_a     4.34884
_cell_length_b     8.97037
_cell_length_c     11.31436
_cell_angle_alpha  83.41478
_cell_angle_beta   78.95507
_cell_angle_gamma  75.97578
_cell_volume       419.21199
_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 0.36611 0.69463 0.57178 1.00000
  Na2 Na 0.63389 0.30537 0.42822 1.00000
  Na3 Na 0.91828 0.41695 0.74543 1.00000
  Na4 Na 0.32207 0.34526 0.00935 1.00000
  Na5 Na 0.13211 0.94130 0.79570 1.00000
  Na6 Na 0.08172 0.58305 0.25457 1.00000
  Na7 Na 0.67793 0.65474 0.99065 1.00000
  Na8 Na 0.86789 0.05870 0.20430 1.00000
  Se1 Se 0.31243 0.96941 0.40576 1.00000
  Se2 Se 0.27579 0.61677 0.83200 1.00000
  Se3 Se 0.47117 0.83879 0.21817 1.00000
  Se4 Se 0.68757 0.03059 0.59424 1.00000
  Se5 Se 0.72421 0.38323 0.16800 1.00000
  Se6 Se 0.52883 0.16121 0.78183 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
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