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BaZrH6

Alexandria ALEX

Alex-ID: agm079444492 · Space group: Cm (#8)

Basic Information

Formula
BaZrH6
Alex-ID
agm079444492
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
85.31
ų
Cell a
3.8621
Å
Cell b
6.4003
Å
Cell c
4.1323
Å
α angle
89.94
°
β angle
57.67
°
γ angle
82.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZrH6
Ba
1.00 · 12.5%
Zr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.4148
eV/atom
Corrected total energy
-33.2281
eV
Raw total energy
-33.2281
eV

Electronic Structure

Indirect band gap
1.8282
eV
Direct band gap
2.0799
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1107_spg2

Decomposition

Zr4H15 H2 BaH2

Computed at

2025-06-26 07:02:26

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: agm079444492).

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 agm079444492
data_agm079444492
_cell_length_a     3.86208
_cell_length_b     6.40029
_cell_length_c     4.13234
_cell_angle_alpha  89.94489
_cell_angle_beta   57.67245
_cell_angle_gamma  82.59899
_cell_volume       85.31223
_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 0.34289 0.00674 0.96816 1.00000
  Zr1 Zr 0.48638 0.52280 0.39776 1.00000
  H1 H 0.72699 0.79145 0.27625 1.00000
  H2 H 0.09915 0.79889 0.59027 1.00000
  H3 H 0.02200 0.40450 0.88190 1.00000
  H4 H 0.58628 0.20693 0.34614 1.00000
  H5 H 0.01905 0.40364 0.38271 1.00000
  H6 H 0.46726 0.61506 0.90681 1.00000
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