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NaNb2Se4Br10O

Alexandria ALEX

Alex-ID: agm010225951 · Space group: P1 (#1)

Basic Information

Formula
NaNb2Se4Br10O
Alex-ID
agm010225951
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
665.63
ų
Cell a
7.9895
Å
Cell b
8.0739
Å
Cell c
11.1412
Å
α angle
79.57
°
β angle
85.41
°
γ angle
70.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb2Se4Br10O
Na
1.00 · 5.6%
Nb
2.00 · 11.1%
Se
4.00 · 22.2%
Br
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.8502
eV/atom
Corrected total energy
-72.4121
eV
Raw total energy
-71.7098
eV

Electronic Structure

Indirect band gap
0.1118
eV
Direct band gap
0.1280
eV
DOS at Fermi level
4.7931
Total magnetisation
1.2181
μB

Additional Information

Prototype ID

ABC2D4E10_22_spg1

Decomposition

Nb2Se17Br12 NbSeBr9 NbBr3O NbBr5 NaBr

Computed at

2024-05-09 03:44:07.901733

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: agm010225951).

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 agm010225951
data_agm010225951
_cell_length_a     7.98946
_cell_length_b     8.07392
_cell_length_c     11.14123
_cell_angle_alpha  79.56877
_cell_angle_beta   85.41033
_cell_angle_gamma  70.38085
_cell_volume       665.62559
_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 0.10367 0.42018 0.32277 1.00000
  Nb1 Nb 0.38029 0.46899 0.66074 1.00000
  Nb2 Nb 0.61156 0.53068 0.34590 1.00000
  Se1 Se 0.82532 0.92735 0.96071 1.00000
  Se2 Se 0.15982 0.06908 0.01350 1.00000
  Se3 Se 0.93350 0.16065 0.86465 1.00000
  Se4 Se 0.04844 0.83771 0.10916 1.00000
  Br1 Br 0.22376 0.42672 0.86697 1.00000
  Br2 Br 0.58278 0.59761 0.73940 1.00000
  Br3 Br 0.62846 0.15314 0.71198 1.00000
  Br4 Br 0.14875 0.75982 0.59492 1.00000
  Br5 Br 0.79211 0.68373 0.43377 1.00000
  Br6 Br 0.21762 0.28682 0.57729 1.00000
  Br7 Br 0.85082 0.22433 0.38837 1.00000
  Br8 Br 0.38551 0.83857 0.27143 1.00000
  Br9 Br 0.45183 0.39847 0.21497 1.00000
  Br10 Br 0.81986 0.57360 0.13171 1.00000
  O1 O 0.49304 0.49255 0.49176 1.00000
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