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NaNb2S4Br10O

Alexandria ALEX

Alex-ID: agm011229902 · Space group: P1 (#1)

Basic Information

Formula
NaNb2S4Br10O
Alex-ID
agm011229902
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
669.08
ų
Cell a
9.1519
Å
Cell b
8.8281
Å
Cell c
11.0293
Å
α angle
62.70
°
β angle
67.28
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb2S4Br10O
Na
1.00 · 5.6%
Nb
2.00 · 11.1%
S
4.00 · 22.2%
Br
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.9683
eV/atom
Corrected total energy
-77.0849
eV
Raw total energy
-73.7288
eV

Electronic Structure

Indirect band gap
0.2323
eV
Direct band gap
0.2485
eV
DOS at Fermi level
2.5040
Total magnetisation
1.0768
μB

Additional Information

Prototype ID

ABC2D4E10_113_spg1

Decomposition

S5Br2 Nb(SBr)2 NbBr5 NbBr3O NaBr

Computed at

2024-06-24 11:36:39.503853

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: agm011229902).

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 agm011229902
data_agm011229902
_cell_length_a     9.15194
_cell_length_b     8.82806
_cell_length_c     11.02926
_cell_angle_alpha  62.70277
_cell_angle_beta   67.28234
_cell_angle_gamma  59.60576
_cell_volume       669.07728
_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 0.41303 0.59146 0.01408 1.00000
  Nb1 Nb 0.56189 0.58887 0.31048 1.00000
  Nb2 Nb 0.41194 0.44877 0.70957 1.00000
  S1 S 0.14840 0.01669 0.00970 1.00000
  S2 S 0.82158 0.02089 0.01084 1.00000
  S3 S 0.96562 0.91515 0.16198 1.00000
  S4 S 0.00263 0.12216 0.85887 1.00000
  Br1 Br 0.64066 0.70596 0.03815 1.00000
  Br2 Br 0.45858 0.37118 0.30607 1.00000
  Br3 Br 0.86026 0.35261 0.32541 1.00000
  Br4 Br 0.24518 0.84886 0.29623 1.00000
  Br5 Br 0.34411 0.19714 0.71234 1.00000
  Br6 Br 0.62800 0.83831 0.31199 1.00000
  Br7 Br 0.72758 0.19034 0.72189 1.00000
  Br8 Br 0.11106 0.68083 0.69680 1.00000
  Br9 Br 0.51130 0.67227 0.71015 1.00000
  Br10 Br 0.33729 0.33399 0.98276 1.00000
  O1 O 0.48590 0.51879 0.51019 1.00000
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