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BaZn2H7

Alexandria ALEX

Alex-ID: agm006202036 · Space group: P-1 (#2)

Basic Information

Formula
BaZn2H7
Alex-ID
agm006202036
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.02
ų
Cell a
6.4900
Å
Cell b
7.3277
Å
Cell c
4.7582
Å
α angle
125.89
°
β angle
44.42
°
γ angle
117.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Ba
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.1370
eV/atom
Corrected total energy
-28.5270
eV
Raw total energy
-28.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_540_spg2

Decomposition

ZnH2 BaZnH4 H2

Computed at

2023-12-29 01:16:09

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: agm006202036).

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 agm006202036
data_agm006202036
_cell_length_a     6.48999
_cell_length_b     7.32774
_cell_length_c     4.75821
_cell_angle_alpha  125.89469
_cell_angle_beta   44.41636
_cell_angle_gamma  117.12701
_cell_volume       128.01884
_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
  H1 H 0.05734 0.86366 0.42505 1.00000
  H2 H 0.88920 0.84837 0.56871 1.00000
  H3 H 0.48243 0.57744 0.78717 1.00000
  H4 H 0.03401 0.14587 0.23224 1.00000
  H5 H 0.47136 0.85434 0.49981 1.00000
  H6 H 0.46443 0.13453 0.20632 1.00000
  H7 H 0.91286 0.56560 0.76022 1.00000
  Zn1 Zn 0.38707 0.10881 0.91788 1.00000
  Zn2 Zn 0.56020 0.60292 0.07442 1.00000
  Ba1 Ba 0.97349 0.35586 0.99636 1.00000
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