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Na6Se2BrO8F

Alexandria ALEX

Alex-ID: agm010383370 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Na6Se2BrO8F
Alex-ID
agm010383370
Elements
5
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
296.58
ų
Cell a
7.4855
Å
Cell b
7.4855
Å
Cell c
7.4855
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Se2BrO8F
Na
6.00 · 33.3%
Se
2.00 · 11.1%
Br
1.00 · 5.6%
O
8.00 · 44.4%
F
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8803
eV/atom
Corrected total energy
-91.4993
eV
Raw total energy
-85.8810
eV

Electronic Structure

Indirect band gap
3.6662
eV
Direct band gap
3.6787
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6E8_0_spg225

Decomposition

Na6Se2BrO8F

Computed at

2024-05-15 06:14:37.419883

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: agm010383370).

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 agm010383370
data_agm010383370
_cell_length_a     7.48547
_cell_length_b     7.48547
_cell_length_c     7.48547
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       296.58020
_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 0.21647 0.21647 0.78353 1.00000
  Na2 Na 0.78353 0.21647 0.21647 1.00000
  Na3 Na 0.21647 0.78353 0.21647 1.00000
  Na4 Na 0.78353 0.78353 0.21647 1.00000
  Na5 Na 0.78353 0.21647 0.78353 1.00000
  Na6 Na 0.21647 0.78353 0.78353 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
  Se2 Se 0.25000 0.25000 0.25000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  O1 O 0.52423 0.15859 0.15859 1.00000
  O2 O 0.84141 0.47577 0.84141 1.00000
  O3 O 0.84141 0.84141 0.84141 1.00000
  O4 O 0.84141 0.84141 0.47577 1.00000
  O5 O 0.15859 0.15859 0.15859 1.00000
  O6 O 0.15859 0.15859 0.52423 1.00000
  O7 O 0.15859 0.52423 0.15859 1.00000
  O8 O 0.47577 0.84141 0.84141 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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