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BeNbH4

Alexandria ALEX

Alex-ID: agm079028153 · Space group: P-1 (#2)

Basic Information

Formula
BeNbH4
Alex-ID
agm079028153
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
88.49
ų
Cell a
4.6129
Å
Cell b
4.5407
Å
Cell c
4.9587
Å
α angle
103.92
°
β angle
105.99
°
γ angle
108.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbH4
Be
2.00 · 16.7%
Nb
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-0.1029
eV/atom
Corrected total energy
-54.7446
eV
Raw total energy
-54.7446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
2.2392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_850_spg2

Decomposition

NbH2 BeH2

Computed at

2025-05-28 01:05:37

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: agm079028153).

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 agm079028153
data_agm079028153
_cell_length_a     4.61290
_cell_length_b     4.54067
_cell_length_c     4.95871
_cell_angle_alpha  103.92271
_cell_angle_beta   105.98690
_cell_angle_gamma  108.31880
_cell_volume       88.48559
_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 0.76948 0.81180 0.76798 1.00000
  Be2 Be 0.23052 0.18820 0.23202 1.00000
  Nb1 Nb 0.63822 0.87877 0.24991 1.00000
  Nb2 Nb 0.36178 0.12123 0.75009 1.00000
  H1 H 0.56351 0.25252 0.47637 1.00000
  H2 H 0.43649 0.74748 0.52363 1.00000
  H3 H 0.22828 0.88479 0.99441 1.00000
  H4 H 0.77172 0.11521 0.00559 1.00000
  H5 H 0.26982 0.41981 0.04887 1.00000
  H6 H 0.73018 0.58019 0.95113 1.00000
  H7 H 0.06998 0.25891 0.47680 1.00000
  H8 H 0.93002 0.74109 0.52320 1.00000
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