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BeNbH6

Alexandria ALEX

Alex-ID: agm076280145 · Space group: P1 (#1)

Basic Information

Formula
BeNbH6
Alex-ID
agm076280145
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
52.60
ų
Cell a
3.3213
Å
Cell b
3.4773
Å
Cell c
5.0679
Å
α angle
108.25
°
β angle
107.46
°
γ angle
91.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbH6
Be
1.00 · 12.5%
Nb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.0249
eV/atom
Corrected total energy
-33.4334
eV
Raw total energy
-33.4334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2175_spg8

Decomposition

BeH4 NbH2

Computed at

2025-06-25 17:39:55

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: agm076280145).

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 agm076280145
data_agm076280145
_cell_length_a     3.32134
_cell_length_b     3.47725
_cell_length_c     5.06789
_cell_angle_alpha  108.24779
_cell_angle_beta   107.46429
_cell_angle_gamma  91.17141
_cell_volume       52.59950
_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 0.35626 0.83312 0.99675 1.00000
  Nb1 Nb 0.06380 0.12489 0.54699 1.00000
  H1 H 0.53549 0.96813 0.76012 1.00000
  H2 H 0.96788 0.55591 0.39275 1.00000
  H3 H 0.59299 0.41650 0.72011 1.00000
  H4 H 0.82551 0.89482 0.13023 1.00000
  H5 H 0.40721 0.05971 0.32263 1.00000
  H6 H 0.20106 0.37974 0.95764 1.00000
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