Navigation

HEAS Data Platform · Materials Science Database

BaZrH2

Alexandria ALEX

Alex-ID: agm002839677 · Space group: I-42d (#122)

Basic Information

Formula
BaZrH2
Alex-ID
agm002839677
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.73
ų
Cell a
6.0340
Å
Cell b
6.0340
Å
Cell c
5.8690
Å
α angle
59.07
°
β angle
59.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZrH2
H
4.00 · 50.0%
Ba
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3875
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-34.7186
eV
Raw total energy
-34.7186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

ZrH2 Ba

Computed at

2017-01-24 14:47:49

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: agm002839677).

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 agm002839677
data_agm002839677
_cell_length_a     6.03395
_cell_length_b     6.03395
_cell_length_c     5.86899
_cell_angle_alpha  59.06579
_cell_angle_beta   59.06579
_cell_angle_gamma  90.00000
_cell_volume       146.72616
_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 0.53014 0.12500 0.25000 1.00000
  H2 H 0.21986 0.62500 0.25000 1.00000
  H3 H 0.37500 0.46986 0.75000 1.00000
  H4 H 0.87500 0.78014 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
Get direct link