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Na2SeBr5

Alexandria ALEX

Alex-ID: agm003468752 · Space group: Cm (#8)

Basic Information

Formula
Na2SeBr5
Alex-ID
agm003468752
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
332.51
ų
Cell a
7.7184
Å
Cell b
7.6023
Å
Cell c
7.8181
Å
α angle
118.73
°
β angle
119.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SeBr5
Na
2.00 · 25.0%
Se
1.00 · 12.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.7194
eV/atom
Corrected total energy
-20.2480
eV
Raw total energy
-20.2480
eV

Electronic Structure

Indirect band gap
0.3515
eV
Direct band gap
0.6575
eV
DOS at Fermi level
0.3852
Total magnetisation
1.0109
μB

Additional Information

Prototype ID

AB2C5_473_spg107

Decomposition

SeBr SeBr4 NaBr

Computed at

2022-05-02 17:54:21.720936

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: agm003468752).

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 agm003468752
data_agm003468752
_cell_length_a     7.71836
_cell_length_b     7.60226
_cell_length_c     7.81815
_cell_angle_alpha  118.72823
_cell_angle_beta   119.57617
_cell_angle_gamma  89.99856
_cell_volume       332.50681
_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 0.11791 0.62939 0.23580 1.00000
  Na2 Na 0.64815 0.07868 0.29631 1.00000
  Se1 Se 0.03416 0.03162 0.06833 1.00000
  Br1 Br 0.86293 0.31675 0.20380 1.00000
  Br2 Br 0.34086 0.31673 0.20378 1.00000
  Br3 Br 0.76006 0.75395 0.98908 1.00000
  Br4 Br 0.22901 0.75394 0.98906 1.00000
  Br5 Br 0.78392 0.89595 0.56785 1.00000
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