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Be2Nb2H5

Alexandria ALEX

Alex-ID: agm007185296 · Space group: C2/m (#12)

Basic Information

Formula
Be2Nb2H5
Alex-ID
agm007185296
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
71.18
ų
Cell a
2.8646
Å
Cell b
6.8013
Å
Cell c
4.1814
Å
α angle
116.01
°
β angle
90.00
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Nb2H5
Be
2.00 · 22.2%
Nb
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.0572
eV/atom
Corrected total energy
-44.3058
eV
Raw total energy
-44.3058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_984_spg2

Decomposition

BeNbH NbH2 BeH2

Computed at

2024-01-30 08:04:17.875087

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: agm007185296).

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 agm007185296
data_agm007185296
_cell_length_a     2.86462
_cell_length_b     6.80130
_cell_length_c     4.18140
_cell_angle_alpha  116.01251
_cell_angle_beta   90.00000
_cell_angle_gamma  102.15714
_cell_volume       71.17544
_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
  Be1 Be 0.06619 0.13238 0.75782 1.00000
  Be2 Be 0.93381 0.86762 0.24218 1.00000
  Nb1 Nb 0.37336 0.74673 0.66404 1.00000
  Nb2 Nb 0.62664 0.25327 0.33596 1.00000
  H1 H 0.35912 0.71824 0.12810 1.00000
  H2 H 0.64088 0.28176 0.87190 1.00000
  H3 H 0.22231 0.44463 0.65388 1.00000
  H4 H 0.77769 0.55537 0.34612 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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