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Ba(ZnH3)2

Alexandria ALEX

Alex-ID: agm097118680 · Space group: P1 (#1)

Basic Information

Formula
Ba(ZnH3)2
Alex-ID
agm097118680
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.06
ų
Cell a
5.4514
Å
Cell b
5.0831
Å
Cell c
4.8542
Å
α angle
93.65
°
β angle
82.65
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(ZnH3)2
Ba
1.00 · 11.1%
Zn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.2458
eV/atom
Corrected total energy
-26.1297
eV
Raw total energy
-26.1297
eV

Electronic Structure

Indirect band gap
3.2309
eV
Direct band gap
3.3156
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_843_spg71

Decomposition

ZnH2 BaZnH4

Computed at

2025-04-08 13:03:48

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: agm097118680).

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 agm097118680
data_agm097118680
_cell_length_a     5.45135
_cell_length_b     5.08311
_cell_length_c     4.85423
_cell_angle_alpha  93.65160
_cell_angle_beta   82.65326
_cell_angle_gamma  68.31356
_cell_volume       123.06146
_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 0.30196 0.30084 0.36321 1.00000
  Zn1 Zn 0.71808 0.61269 0.12687 1.00000
  Zn2 Zn 0.84325 0.94454 0.70389 1.00000
  H1 H 0.92968 0.61562 0.84349 1.00000
  H2 H 0.79074 0.82275 0.37722 1.00000
  H3 H 0.82696 0.30269 0.23900 1.00000
  H4 H 0.13706 0.95143 0.64697 1.00000
  H5 H 0.40028 0.75603 0.13147 1.00000
  H6 H 0.55200 0.19341 0.81787 1.00000
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