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Nb13H2

Alexandria ALEX

Alex-ID: agm006244458 · Space group: P-1 (#2)

Basic Information

Formula
Nb13H2
Alex-ID
agm006244458
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.40
ų
Cell a
5.5648
Å
Cell b
7.2738
Å
Cell c
7.2933
Å
α angle
61.62
°
β angle
69.87
°
γ angle
77.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb13H2
Nb
13.00 · 86.7%
H
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-138.7437
eV
Raw total energy
-138.7437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9761
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B13_2_spg2

Decomposition

Nb13H2

Computed at

2025-05-26 19:59:35

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: agm006244458).

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 agm006244458
data_agm006244458
_cell_length_a     5.56477
_cell_length_b     7.27377
_cell_length_c     7.29335
_cell_angle_alpha  61.62174
_cell_angle_beta   69.86800
_cell_angle_gamma  77.59533
_cell_volume       243.39717
_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 0.23008 0.46243 0.61550 1.00000
  Nb2 Nb 0.76992 0.53757 0.38450 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.83599 0.68996 0.92124 1.00000
  Nb5 Nb 0.16401 0.31004 0.07876 1.00000
  Nb6 Nb 0.07470 0.15508 0.53984 1.00000
  Nb7 Nb 0.92530 0.84492 0.46016 1.00000
  Nb8 Nb 0.39096 0.77205 0.68038 1.00000
  Nb9 Nb 0.60904 0.22795 0.31962 1.00000
  Nb10 Nb 0.53744 0.07829 0.77156 1.00000
  Nb11 Nb 0.46256 0.92171 0.22844 1.00000
  Nb12 Nb 0.31496 0.60752 0.16316 1.00000
  Nb13 Nb 0.68504 0.39248 0.83684 1.00000
  H1 H 0.13606 0.75962 0.94393 1.00000
  H2 H 0.86394 0.24038 0.05607 1.00000
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