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NaWBr5

Alexandria ALEX

Alex-ID: agm005752885 · Space group: C2/c (#15)

Basic Information

Formula
NaWBr5
Alex-ID
agm005752885
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
451.42
ų
Cell a
7.2521
Å
Cell b
7.2521
Å
Cell c
9.8523
Å
α angle
72.15
°
β angle
72.15
°
γ angle
69.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaWBr5
Na
2.00 · 14.3%
W
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.6390
eV/atom
Corrected total energy
-54.2190
eV
Raw total energy
-54.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
7.7805
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

WBr6 NaW6Br13 NaBr

Computed at

2023-07-14 13:59:20.759218

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: agm005752885).

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 agm005752885
data_agm005752885
_cell_length_a     7.25207
_cell_length_b     7.25207
_cell_length_c     9.85232
_cell_angle_alpha  72.15421
_cell_angle_beta   72.15421
_cell_angle_gamma  69.94555
_cell_volume       451.42027
_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 0.52537 0.47463 0.75000 1.00000
  Na2 Na 0.47463 0.52537 0.25000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.31008 0.11616 0.87389 1.00000
  Br2 Br 0.35861 0.79907 0.52119 1.00000
  Br3 Br 0.11616 0.31008 0.37389 1.00000
  Br4 Br 0.89223 0.10777 0.75000 1.00000
  Br5 Br 0.20093 0.64139 0.97881 1.00000
  Br6 Br 0.79907 0.35861 0.02119 1.00000
  Br7 Br 0.10777 0.89223 0.25000 1.00000
  Br8 Br 0.88384 0.68992 0.62611 1.00000
  Br9 Br 0.64139 0.20093 0.47881 1.00000
  Br10 Br 0.68992 0.88384 0.12611 1.00000
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