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Zr2Ga2H5

Alexandria ALEX

Alex-ID: agm007018845 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Ga2H5
Alex-ID
agm007018845
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.92
ų
Cell a
3.7412
Å
Cell b
3.9410
Å
Cell c
7.0101
Å
α angle
75.00
°
β angle
74.46
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ga2H5
Zr
2.00 · 22.2%
Ga
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.2993
eV/atom
Corrected total energy
-42.0471
eV
Raw total energy
-42.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_238_spg12

Decomposition

Zr4H15 ZrGa3

Computed at

2024-05-09 20:49:37.524967

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: agm007018845).

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 agm007018845
data_agm007018845
_cell_length_a     3.74117
_cell_length_b     3.94102
_cell_length_c     7.01008
_cell_angle_alpha  74.99521
_cell_angle_beta   74.46470
_cell_angle_gamma  89.98193
_cell_volume       95.92033
_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 0.13278 0.89097 0.73461 1.00000
  Zr2 Zr 0.86722 0.10903 0.26539 1.00000
  Ga1 Ga 0.43365 0.67115 0.13334 1.00000
  Ga2 Ga 0.56635 0.32885 0.86666 1.00000
  H1 H 0.29192 0.06995 0.41526 1.00000
  H2 H 0.70808 0.93005 0.58474 1.00000
  H3 H 0.17310 0.42988 0.65365 1.00000
  H4 H 0.82690 0.57012 0.34635 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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