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BaZn5H11

Alexandria ALEX

Alex-ID: agm006555232 · Space group: C2/m (#12)

Basic Information

Formula
BaZn5H11
Alex-ID
agm006555232
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.27
ų
Cell a
6.7978
Å
Cell b
6.7978
Å
Cell c
5.3357
Å
α angle
70.84
°
β angle
70.84
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn5H11
Ba
1.00 · 5.9%
Zn
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.2504
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-42.7454
eV
Raw total energy
-42.7454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_21_spg12

Decomposition

ZnH2 BaZnH4 Zn

Computed at

2024-01-27 04:20:52.249830

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: agm006555232).

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 agm006555232
data_agm006555232
_cell_length_a     6.79778
_cell_length_b     6.79778
_cell_length_c     5.33569
_cell_angle_alpha  70.83681
_cell_angle_beta   70.83681
_cell_angle_gamma  105.68175
_cell_volume       199.26997
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.99250 0.62317 0.14799 1.00000
  Zn2 Zn 0.00750 0.37683 0.85201 1.00000
  Zn3 Zn 0.37683 0.00750 0.85201 1.00000
  Zn4 Zn 0.62317 0.99250 0.14799 1.00000
  Zn5 Zn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.34245 0.34245 0.42612 1.00000
  H2 H 0.65755 0.65755 0.57388 1.00000
  H3 H 0.86495 0.28856 0.69201 1.00000
  H4 H 0.13505 0.71144 0.30799 1.00000
  H5 H 0.71144 0.13505 0.30799 1.00000
  H6 H 0.28856 0.86495 0.69201 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.15189 0.42528 0.03209 1.00000
  H9 H 0.84811 0.57472 0.96791 1.00000
  H10 H 0.57472 0.84811 0.96791 1.00000
  H11 H 0.42528 0.15189 0.03209 1.00000
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