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Nb5(BH)2

Alexandria ALEX

Alex-ID: agm005564201 · Space group: P2_1/c (#14)

Basic Information

Formula
Nb5(BH)2
Alex-ID
agm005564201
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
218.38
ų
Cell a
6.2220
Å
Cell b
6.1976
Å
Cell c
5.9450
Å
α angle
90.00
°
β angle
72.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5(BH)2
Nb
10.00 · 55.6%
B
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.3477
eV/atom
Corrected total energy
-146.6241
eV
Raw total energy
-146.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_633_spg14

Decomposition

Nb3B2 NbH

Computed at

2023-06-02 19:19:35.180905

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: agm005564201).

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 agm005564201
data_agm005564201
_cell_length_a     6.22203
_cell_length_b     6.19764
_cell_length_c     5.94499
_cell_angle_alpha  90.00000
_cell_angle_beta   72.28193
_cell_angle_gamma  90.00000
_cell_volume       218.37561
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.39723 0.16941 0.72435 1.00000
  Nb4 Nb 0.76707 0.83523 0.70618 1.00000
  Nb5 Nb 0.26707 0.66477 0.70618 1.00000
  Nb6 Nb 0.89723 0.33059 0.72435 1.00000
  Nb7 Nb 0.60277 0.83059 0.27565 1.00000
  Nb8 Nb 0.23293 0.16477 0.29382 1.00000
  Nb9 Nb 0.73293 0.33523 0.29382 1.00000
  Nb10 Nb 0.10277 0.66941 0.27565 1.00000
  B1 B 0.10199 0.38849 0.00375 1.00000
  B2 B 0.89801 0.61151 0.99625 1.00000
  B3 B 0.39801 0.88849 0.99625 1.00000
  B4 B 0.60199 0.11151 0.00375 1.00000
  H1 H 0.32122 0.94459 0.50628 1.00000
  H2 H 0.82122 0.55541 0.50628 1.00000
  H3 H 0.67878 0.05541 0.49372 1.00000
  H4 H 0.17878 0.44459 0.49372 1.00000
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