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BeNb(ZnH3)2

Alexandria ALEX

Alex-ID: agm007680982 · Space group: R-3m (#166)

Basic Information

Formula
BeNb(ZnH3)2
Alex-ID
agm007680982
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
79.54
ų
Cell a
6.9020
Å
Cell b
6.9020
Å
Cell c
6.9020
Å
α angle
31.47
°
β angle
31.47
°
γ angle
31.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNb(ZnH3)2
Be
1.00 · 10.0%
Nb
1.00 · 10.0%
Zn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5158
eV/atom
Formation energy
0.3564
eV/atom
Corrected total energy
-32.2273
eV
Raw total energy
-32.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1406
Total magnetisation
0.6326
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

BeH2 NbH2 Zn ZnH2

Computed at

2024-02-08 07:44:47

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: agm007680982).

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 agm007680982
data_agm007680982
_cell_length_a     6.90196
_cell_length_b     6.90196
_cell_length_c     6.90196
_cell_angle_alpha  31.46807
_cell_angle_beta   31.46807
_cell_angle_gamma  31.46807
_cell_volume       79.54109
_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 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.21464 0.21464 0.21464 1.00000
  Zn2 Zn 0.78536 0.78536 0.78536 1.00000
  H1 H 0.93254 0.46769 0.46769 1.00000
  H2 H 0.46769 0.46769 0.93254 1.00000
  H3 H 0.53231 0.06746 0.53231 1.00000
  H4 H 0.06746 0.53231 0.53231 1.00000
  H5 H 0.53231 0.53231 0.06746 1.00000
  H6 H 0.46769 0.93254 0.46769 1.00000
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