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BaZnH4

Alexandria ALEX

Alex-ID: agm007359885 · Space group: P2_1/m (#11)

Basic Information

Formula
BaZnH4
Alex-ID
agm007359885
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.23
ų
Cell a
7.7988
Å
Cell b
4.7851
Å
Cell c
5.2417
Å
α angle
86.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnH4
Ba
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.3923
eV/atom
Corrected total energy
-37.0276
eV
Raw total energy
-37.0276
eV

Electronic Structure

Indirect band gap
2.7574
eV
Direct band gap
3.0863
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1180_spg14

Decomposition

BaZnH4

Computed at

2024-04-22 07:09:37.914023

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: agm007359885).

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 agm007359885
data_agm007359885
_cell_length_a     7.79877
_cell_length_b     4.78511
_cell_length_c     5.24167
_cell_angle_alpha  86.41873
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.22639
_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 0.75000 0.20908 0.83184 1.00000
  Ba2 Ba 0.25000 0.79092 0.16816 1.00000
  Zn1 Zn 0.75000 0.66912 0.30381 1.00000
  Zn2 Zn 0.25000 0.33088 0.69619 1.00000
  H1 H 0.75000 0.74399 0.60398 1.00000
  H2 H 0.25000 0.25601 0.39602 1.00000
  H3 H 0.75000 0.32100 0.32317 1.00000
  H4 H 0.25000 0.67900 0.67683 1.00000
  H5 H 0.08835 0.21642 0.87907 1.00000
  H6 H 0.58835 0.78358 0.12093 1.00000
  H7 H 0.41165 0.21642 0.87907 1.00000
  H8 H 0.91165 0.78358 0.12093 1.00000
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