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Cs2Na(BSe3)2

Alexandria ALEX

Alex-ID: agm004577940 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Na(BSe3)2
Alex-ID
agm004577940
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.98
ų
Cell a
6.1040
Å
Cell b
7.3543
Å
Cell c
10.5757
Å
α angle
117.54
°
β angle
90.00
°
γ angle
114.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na(BSe3)2
Cs
2.00 · 18.2%
Na
1.00 · 9.1%
B
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.5527
eV/atom
Corrected total energy
-43.4105
eV
Raw total energy
-43.4104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.2064
Total magnetisation
0.3861
μB

Additional Information

Prototype ID

AB2C2D6_289_spg12

Decomposition

CsBSe3 Na2Se Cs3BSe3 Cs4(BSe)9

Computed at

2022-06-23 05:00:31.354320

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: agm004577940).

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 agm004577940
data_agm004577940
_cell_length_a     6.10399
_cell_length_b     7.35426
_cell_length_c     10.57574
_cell_angle_alpha  117.54410
_cell_angle_beta   90.00000
_cell_angle_gamma  114.51910
_cell_volume       371.98453
_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
  Cs1 Cs 0.68897 0.37795 0.15376 1.00000
  Cs2 Cs 0.31103 0.62205 0.84624 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  B1 B 0.92584 0.85167 0.67327 1.00000
  B2 B 0.07416 0.14833 0.32673 1.00000
  Se1 Se 0.76224 0.52447 0.52669 1.00000
  Se2 Se 0.22017 0.93894 0.23426 1.00000
  Se3 Se 0.28123 0.06106 0.76574 1.00000
  Se4 Se 0.77983 0.06106 0.76574 1.00000
  Se5 Se 0.71877 0.93894 0.23426 1.00000
  Se6 Se 0.23776 0.47553 0.47331 1.00000
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