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NaB9Se8

Alexandria ALEX

Alex-ID: agm005285647 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
NaB9Se8
Alex-ID
agm005285647
Elements
3
Sites
108
Space group
P-3 (#147)
Crystal system
trigonal
Volume
2,477.09
ų
Cell a
17.2493
Å
Cell b
17.2493
Å
Cell c
9.6132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaB9Se8
Na
6.00 · 5.6%
B
54.00 · 50.0%
Se
48.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-569.9894
eV
Raw total energy
-569.9894
eV

Electronic Structure

Indirect band gap
2.0680
eV
Direct band gap
2.0881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8C9_0_spg147

Decomposition

NaB9Se8

Computed at

2023-04-28 04:39:06.370438

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: agm005285647).

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 agm005285647
data_agm005285647
_cell_length_a     17.24934
_cell_length_b     17.24934
_cell_length_c     9.61317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2477.09298
_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 0.33588 0.15192 0.82342 1.00000
  Na2 Na 0.81604 0.66412 0.82342 1.00000
  Na3 Na 0.15192 0.81604 0.17658 1.00000
  Na4 Na 0.18396 0.33588 0.17658 1.00000
  Na5 Na 0.84808 0.18396 0.82342 1.00000
  Na6 Na 0.66412 0.84808 0.17658 1.00000
  B1 B 0.98570 0.93464 0.85927 1.00000
  B2 B 0.32893 0.56846 0.01151 1.00000
  B3 B 0.56846 0.23953 0.98849 1.00000
  B4 B 0.02416 0.10538 0.96649 1.00000
  B5 B 0.55986 0.79816 0.78761 1.00000
  B6 B 0.27411 0.66815 0.18560 1.00000
  B7 B 0.23540 0.57268 0.07917 1.00000
  B8 B 0.01430 0.06536 0.14073 1.00000
  B9 B 0.23492 0.09393 0.24123 1.00000
  B10 B 0.33550 0.72733 0.90524 1.00000
  B11 B 0.72589 0.33185 0.81440 1.00000
  B12 B 0.42419 0.89572 0.30310 1.00000
  B13 B 0.06536 0.05106 0.85927 1.00000
  B14 B 0.91878 0.02416 0.03351 1.00000
  B15 B 0.72733 0.39182 0.09476 1.00000
  B16 B 0.57581 0.10428 0.69690 1.00000
  B17 B 0.27267 0.60818 0.90524 1.00000
  B18 B 0.52848 0.42419 0.69690 1.00000
  B19 B 0.14099 0.23492 0.75877 1.00000
  B20 B 0.66450 0.27267 0.09476 1.00000
  B21 B 0.20184 0.76170 0.78761 1.00000
  B22 B 0.60596 0.27411 0.81440 1.00000
  B23 B 0.76170 0.55986 0.21239 1.00000
  B24 B 0.57268 0.33728 0.92083 1.00000
  B25 B 0.79816 0.23830 0.21239 1.00000
  B26 B 0.23953 0.67107 0.01151 1.00000
  B27 B 0.10428 0.52848 0.30310 1.00000
  B28 B 0.93464 0.94894 0.14073 1.00000
  B29 B 0.97584 0.89462 0.03351 1.00000
  B30 B 0.47152 0.57581 0.30310 1.00000
  B31 B 0.39404 0.72589 0.18560 1.00000
  B32 B 0.33728 0.76460 0.07917 1.00000
  B33 B 0.76047 0.32893 0.98849 1.00000
  B34 B 0.23830 0.44014 0.78761 1.00000
  B35 B 0.05106 0.98570 0.14073 1.00000
  B36 B 0.85901 0.76508 0.24123 1.00000
  B37 B 0.39182 0.66450 0.90524 1.00000
  B38 B 0.44014 0.20184 0.21239 1.00000
  B39 B 0.67107 0.43154 0.98849 1.00000
  B40 B 0.89462 0.91878 0.96649 1.00000
  B41 B 0.33185 0.60596 0.18560 1.00000
  B42 B 0.43154 0.76047 0.01151 1.00000
  B43 B 0.89572 0.47152 0.69690 1.00000
  B44 B 0.94894 0.01430 0.85927 1.00000
  B45 B 0.90607 0.14099 0.24123 1.00000
  B46 B 0.08122 0.97584 0.96649 1.00000
  B47 B 0.60818 0.33550 0.09476 1.00000
  B48 B 0.42732 0.66272 0.07917 1.00000
  B49 B 0.76460 0.42732 0.92083 1.00000
  B50 B 0.66815 0.39404 0.81440 1.00000
  B51 B 0.09393 0.85901 0.75877 1.00000
  B52 B 0.10538 0.08122 0.03351 1.00000
  B53 B 0.76508 0.90607 0.75877 1.00000
  B54 B 0.66272 0.23540 0.92083 1.00000
  Se1 Se 0.46780 0.35099 0.86333 1.00000
  Se2 Se 0.87219 0.01858 0.70453 1.00000
  Se3 Se 0.65451 0.46426 0.65650 1.00000
  Se4 Se 0.98142 0.85362 0.70453 1.00000
  Se5 Se 0.23178 0.16956 0.08945 1.00000
  Se6 Se 0.52855 0.32337 0.25677 1.00000
  Se7 Se 0.12781 0.98142 0.29547 1.00000
  Se8 Se 0.20836 0.34286 0.64705 1.00000
  Se9 Se 0.88319 0.53220 0.86333 1.00000
  Se10 Se 0.14638 0.12781 0.70453 1.00000
  Se11 Se 0.34549 0.53574 0.34350 1.00000
  Se12 Se 0.55074 0.55095 0.41510 1.00000
  Se13 Se 0.85362 0.87219 0.29547 1.00000
  Se14 Se 0.86550 0.20836 0.35295 1.00000
  Se15 Se 0.44926 0.44905 0.58490 1.00000
  Se16 Se 0.80975 0.34549 0.65650 1.00000
  Se17 Se 0.31415 0.45021 0.94769 1.00000
  Se18 Se 0.13606 0.68585 0.94769 1.00000
  Se19 Se 0.13450 0.79164 0.64705 1.00000
  Se20 Se 0.68585 0.54979 0.05231 1.00000
  Se21 Se 0.93778 0.76822 0.08945 1.00000
  Se22 Se 0.45021 0.13606 0.05231 1.00000
  Se23 Se 0.46426 0.80975 0.34350 1.00000
  Se24 Se 0.34286 0.13450 0.35295 1.00000
  Se25 Se 0.20518 0.52855 0.74323 1.00000
  Se26 Se 0.53574 0.19025 0.65650 1.00000
  Se27 Se 0.47145 0.67663 0.74323 1.00000
  Se28 Se 0.67663 0.20518 0.25677 1.00000
  Se29 Se 0.06222 0.23178 0.91055 1.00000
  Se30 Se 0.86394 0.31415 0.05231 1.00000
  Se31 Se 0.35099 0.88319 0.13667 1.00000
  Se32 Se 0.99979 0.55074 0.58490 1.00000
  Se33 Se 0.01858 0.14638 0.29547 1.00000
  Se34 Se 0.76822 0.83044 0.91055 1.00000
  Se35 Se 0.00021 0.44926 0.41510 1.00000
  Se36 Se 0.44905 0.99979 0.41510 1.00000
  Se37 Se 0.64901 0.11681 0.86333 1.00000
  Se38 Se 0.79164 0.65714 0.35295 1.00000
  Se39 Se 0.65714 0.86550 0.64705 1.00000
  Se40 Se 0.19025 0.65451 0.34350 1.00000
  Se41 Se 0.16956 0.93778 0.91055 1.00000
  Se42 Se 0.11681 0.46780 0.13667 1.00000
  Se43 Se 0.79482 0.47145 0.25677 1.00000
  Se44 Se 0.55095 0.00021 0.58490 1.00000
  Se45 Se 0.54979 0.86394 0.94769 1.00000
  Se46 Se 0.83044 0.06222 0.08945 1.00000
  Se47 Se 0.53220 0.64901 0.13667 1.00000
  Se48 Se 0.32337 0.79482 0.74323 1.00000
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