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Na5B2Se5

Alexandria ALEX

Alex-ID: agm003373889 · Space group: C2/m (#12)

Basic Information

Formula
Na5B2Se5
Alex-ID
agm003373889
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.84
ų
Cell a
3.8305
Å
Cell b
6.8061
Å
Cell c
10.4722
Å
α angle
103.73
°
β angle
90.00
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5B2Se5
Na
5.00 · 41.7%
B
2.00 · 16.7%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.3132
eV/atom
Formation energy
-0.4495
eV/atom
Corrected total energy
-42.7969
eV
Raw total energy
-42.7969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2839
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_23_spg12

Decomposition

Na4(BSe)9 Na3B5Se9 Na2Se

Computed at

2022-02-08 15:27:16.413879

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: agm003373889).

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 agm003373889
data_agm003373889
_cell_length_a     3.83052
_cell_length_b     6.80608
_cell_length_c     10.47216
_cell_angle_alpha  103.73319
_cell_angle_beta   90.00000
_cell_angle_gamma  106.34405
_cell_volume       253.84134
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.65762 0.31524 0.08490 1.00000
  Na3 Na 0.77911 0.55821 0.37298 1.00000
  Na4 Na 0.22089 0.44179 0.62702 1.00000
  Na5 Na 0.34238 0.68476 0.91510 1.00000
  B1 B 0.03198 0.06397 0.79472 1.00000
  B2 B 0.96802 0.93603 0.20528 1.00000
  Se1 Se 0.10542 0.21084 0.35006 1.00000
  Se2 Se 0.62332 0.24664 0.78916 1.00000
  Se3 Se 0.37668 0.75336 0.21084 1.00000
  Se4 Se 0.89458 0.78916 0.64994 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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