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Zr(GaH3)2

Alexandria ALEX

Alex-ID: agm097585584 · Space group: Pm (#6)

Basic Information

Formula
Zr(GaH3)2
Alex-ID
agm097585584
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
97.74
ų
Cell a
3.5812
Å
Cell b
4.0974
Å
Cell c
6.9583
Å
α angle
73.18
°
β angle
89.94
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(GaH3)2
Zr
1.00 · 11.1%
Ga
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-34.6362
eV
Raw total energy
-34.6362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3060
eV
DOS at Fermi level
1.7616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3782_spg44

Decomposition

Zr4H15 GaH6 Ga

Computed at

2025-04-29 17:28:06

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: agm097585584).

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 agm097585584
data_agm097585584
_cell_length_a     3.58125
_cell_length_b     4.09743
_cell_length_c     6.95834
_cell_angle_alpha  73.17539
_cell_angle_beta   89.93719
_cell_angle_gamma  90.06106
_cell_volume       97.73509
_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
  Zr1 Zr 0.44494 0.64601 0.24824 1.00000
  Ga1 Ga 0.94503 0.36278 0.02925 1.00000
  Ga2 Ga 0.94375 0.27205 0.55152 1.00000
  H1 H 0.44511 0.53354 0.98817 1.00000
  H2 H 0.44407 0.40615 0.54051 1.00000
  H3 H 0.94537 0.91007 0.12958 1.00000
  H4 H 0.94524 0.35880 0.79335 1.00000
  H5 H 0.44442 0.13168 0.31356 1.00000
  H6 H 0.94206 0.87893 0.65582 1.00000
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