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NbB3W5

Alexandria ALEX

Alex-ID: agm005969801 · Space group: C2/m (#12)

Basic Information

Formula
NbB3W5
Alex-ID
agm005969801
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.37
ų
Cell a
5.8770
Å
Cell b
5.8771
Å
Cell c
8.4546
Å
α angle
103.08
°
β angle
102.56
°
γ angle
111.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbB3W5
Nb
2.00 · 11.1%
B
6.00 · 33.3%
W
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5799
eV/atom
Formation energy
0.2272
eV/atom
Corrected total energy
-185.6457
eV
Raw total energy
-185.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
8.4768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_363_spg12

Decomposition

NbB2W BW2 W

Computed at

2023-07-31 17:58:20.259010

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: agm005969801).

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 agm005969801
data_agm005969801
_cell_length_a     5.87702
_cell_length_b     5.87709
_cell_length_c     8.45460
_cell_angle_alpha  103.07856
_cell_angle_beta   102.55867
_cell_angle_gamma  111.20408
_cell_volume       250.37231
_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
  Nb1 Nb 0.94511 0.75719 0.70230 1.00000
  Nb2 Nb 0.05489 0.24281 0.29770 1.00000
  B1 B 0.32517 0.46517 0.79033 1.00000
  B2 B 0.22594 0.97270 0.19865 1.00000
  B3 B 0.00000 0.00000 0.00000 1.00000
  B4 B 0.00000 0.50000 0.50000 1.00000
  B5 B 0.67483 0.53483 0.20967 1.00000
  B6 B 0.77406 0.02730 0.80135 1.00000
  W1 W 0.57955 0.33318 0.39040 1.00000
  W2 W 0.30184 0.30184 0.99999 1.00000
  W3 W 0.23588 0.73563 0.97151 1.00000
  W4 W 0.50773 0.79970 0.30743 1.00000
  W5 W 0.49227 0.20030 0.69257 1.00000
  W6 W 0.76412 0.26437 0.02849 1.00000
  W7 W 0.05722 0.81085 0.39040 1.00000
  W8 W 0.69816 0.69816 0.00001 1.00000
  W9 W 0.42045 0.66682 0.60960 1.00000
  W10 W 0.94278 0.18915 0.60960 1.00000
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