Na4(BSe)9
Alexandria ALEXAlex-ID: agm005242239 · Space group: P2_1/c (#14)
Basic Information
Formula
Na4(BSe)9
Alex-ID
agm005242239
Elements
3
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,932.70
ų
Cell a
16.5225
Å
Cell b
11.0556
Å
Cell c
11.9873
Å
α angle
61.96
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4(BSe)9
Na
16.00 · 18.2%
B
36.00 · 40.9%
Se
36.00 · 40.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4951
eV/atom
Corrected total energy
-430.7199
eV
Raw total energy
-430.7199
eV
Electronic Structure
Indirect band gap
2.2463
eV
Direct band gap
2.2526
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B9C9_2_spg14
Decomposition
Na4(BSe)9
Computed at
2023-04-28 07:32:46.794519
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: agm005242239).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005242239
data_agm005242239
_cell_length_a 16.52246
_cell_length_b 11.05564
_cell_length_c 11.98731
_cell_angle_alpha 61.96243
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1932.69546
_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 0.60021 0.80443 0.17740 1.00000
Na2 Na 0.10021 0.19557 0.32260 1.00000
Na3 Na 0.39979 0.19557 0.82260 1.00000
Na4 Na 0.89979 0.80443 0.67740 1.00000
Na5 Na 0.35053 0.51385 0.44850 1.00000
Na6 Na 0.85053 0.48615 0.05150 1.00000
Na7 Na 0.64947 0.48615 0.55150 1.00000
Na8 Na 0.14947 0.51385 0.94850 1.00000
Na9 Na 0.75573 0.08099 0.21552 1.00000
Na10 Na 0.25573 0.91901 0.28448 1.00000
Na11 Na 0.24427 0.91901 0.78448 1.00000
Na12 Na 0.74427 0.08099 0.71552 1.00000
Na13 Na 0.37266 0.02773 0.47417 1.00000
Na14 Na 0.87266 0.97227 0.02583 1.00000
Na15 Na 0.62734 0.97227 0.52583 1.00000
Na16 Na 0.12734 0.02773 0.97417 1.00000
B1 B 0.50778 0.49678 0.86011 1.00000
B2 B 0.00778 0.50322 0.63989 1.00000
B3 B 0.49222 0.50322 0.13989 1.00000
B4 B 0.99222 0.49678 0.36011 1.00000
B5 B 0.86429 0.18128 0.47864 1.00000
B6 B 0.36429 0.81872 0.02136 1.00000
B7 B 0.13571 0.81872 0.52136 1.00000
B8 B 0.63571 0.18128 0.97864 1.00000
B9 B 0.56222 0.61851 0.89056 1.00000
B10 B 0.06222 0.38149 0.60944 1.00000
B11 B 0.43778 0.38149 0.10944 1.00000
B12 B 0.93778 0.61851 0.39056 1.00000
B13 B 0.72302 0.72568 0.92351 1.00000
B14 B 0.22302 0.27432 0.57649 1.00000
B15 B 0.27698 0.27432 0.07649 1.00000
B16 B 0.77698 0.72568 0.42351 1.00000
B17 B 0.58424 0.54172 0.05346 1.00000
B18 B 0.08424 0.45828 0.44654 1.00000
B19 B 0.41576 0.45828 0.94654 1.00000
B20 B 0.91576 0.54172 0.55346 1.00000
B21 B 0.50079 0.65708 0.99251 1.00000
B22 B 0.00079 0.34292 0.50749 1.00000
B23 B 0.49921 0.34292 0.00749 1.00000
B24 B 0.99921 0.65708 0.49251 1.00000
B25 B 0.54473 0.37186 0.12648 1.00000
B26 B 0.04473 0.62814 0.37352 1.00000
B27 B 0.45527 0.62814 0.87352 1.00000
B28 B 0.95527 0.37186 0.62648 1.00000
B29 B 0.58837 0.44215 0.97212 1.00000
B30 B 0.08837 0.55785 0.52788 1.00000
B31 B 0.41163 0.55785 0.02788 1.00000
B32 B 0.91163 0.44215 0.47212 1.00000
B33 B 0.56166 0.31078 0.39793 1.00000
B34 B 0.06166 0.68922 0.10207 1.00000
B35 B 0.43834 0.68922 0.60207 1.00000
B36 B 0.93834 0.31078 0.89793 1.00000
Se1 Se 0.58325 0.21867 0.57688 1.00000
Se2 Se 0.08325 0.78133 0.92312 1.00000
Se3 Se 0.41675 0.78133 0.42312 1.00000
Se4 Se 0.91675 0.21867 0.07688 1.00000
Se5 Se 0.69679 0.03040 0.98298 1.00000
Se6 Se 0.19679 0.96960 0.51702 1.00000
Se7 Se 0.30321 0.96960 0.01702 1.00000
Se8 Se 0.80321 0.03040 0.48298 1.00000
Se9 Se 0.50106 0.51365 0.68463 1.00000
Se10 Se 0.00106 0.48635 0.81537 1.00000
Se11 Se 0.49894 0.48635 0.31537 1.00000
Se12 Se 0.99894 0.51365 0.18463 1.00000
Se13 Se 0.66957 0.80484 0.39488 1.00000
Se14 Se 0.16957 0.19516 0.10512 1.00000
Se15 Se 0.33043 0.19516 0.60512 1.00000
Se16 Se 0.83043 0.80484 0.89488 1.00000
Se17 Se 0.68812 0.35603 0.94416 1.00000
Se18 Se 0.18812 0.64397 0.55584 1.00000
Se19 Se 0.31188 0.64397 0.05584 1.00000
Se20 Se 0.81188 0.35603 0.44416 1.00000
Se21 Se 0.68833 0.60171 0.09991 1.00000
Se22 Se 0.18833 0.39829 0.40009 1.00000
Se23 Se 0.31167 0.39829 0.90009 1.00000
Se24 Se 0.81167 0.60171 0.59991 1.00000
Se25 Se 0.59641 0.23245 0.28722 1.00000
Se26 Se 0.09641 0.76755 0.21278 1.00000
Se27 Se 0.40359 0.76755 0.71278 1.00000
Se28 Se 0.90359 0.23245 0.78722 1.00000
Se29 Se 0.65075 0.74659 0.78447 1.00000
Se30 Se 0.15075 0.25341 0.71553 1.00000
Se31 Se 0.34925 0.25341 0.21553 1.00000
Se32 Se 0.84925 0.74659 0.28447 1.00000
Se33 Se 0.51813 0.15713 0.01919 1.00000
Se34 Se 0.01813 0.84287 0.48081 1.00000
Se35 Se 0.48187 0.84287 0.98081 1.00000
Se36 Se 0.98187 0.15713 0.51919 1.00000
