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ZrBeNiH6

Alexandria ALEX

Alex-ID: agm098453045 · Space group: P1 (#1)

Basic Information

Formula
ZrBeNiH6
Alex-ID
agm098453045
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
64.44
ų
Cell a
3.8073
Å
Cell b
4.5350
Å
Cell c
5.2126
Å
α angle
132.07
°
β angle
104.37
°
γ angle
84.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBeNiH6
Zr
1.00 · 11.1%
Be
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.1953
eV/atom
Corrected total energy
-39.2540
eV
Raw total energy
-39.2540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4258
eV
DOS at Fermi level
1.1802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_230_spg5

Decomposition

BeH4 BeH2 ZrNiH3

Computed at

2025-04-28 17:17:34

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: agm098453045).

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 agm098453045
data_agm098453045
_cell_length_a     3.80727
_cell_length_b     4.53503
_cell_length_c     5.21259
_cell_angle_alpha  132.07334
_cell_angle_beta   104.37174
_cell_angle_gamma  84.23170
_cell_volume       64.44436
_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
  Zr1 Zr 0.72034 0.62634 0.35251 1.00000
  Be1 Be 0.53415 0.40599 0.68960 1.00000
  Ni1 Ni 0.09590 0.95493 0.17313 1.00000
  H1 H 0.25756 0.38132 0.33979 1.00000
  H2 H 0.74597 0.76744 0.81642 1.00000
  H3 H 0.32900 0.56117 0.96658 1.00000
  H4 H 0.79945 0.23021 0.81968 1.00000
  H5 H 0.24570 0.92468 0.47781 1.00000
  H6 H 0.77194 0.14793 0.36448 1.00000
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