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Zr2Ga2H7

Alexandria ALEX

Alex-ID: agm006355428 · Space group: P-1 (#2)

Basic Information

Formula
Zr2Ga2H7
Alex-ID
agm006355428
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.57
ų
Cell a
3.6330
Å
Cell b
5.5487
Å
Cell c
5.7224
Å
α angle
102.91
°
β angle
106.58
°
γ angle
75.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ga2H7
Zr
2.00 · 18.2%
Ga
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.2454
eV/atom
Corrected total energy
-48.5321
eV
Raw total energy
-48.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1385_spg12

Decomposition

Zr4H15 ZrGa3 Ga

Computed at

2024-02-24 17:16:35

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: agm006355428).

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 agm006355428
data_agm006355428
_cell_length_a     3.63299
_cell_length_b     5.54868
_cell_length_c     5.72242
_cell_angle_alpha  102.90579
_cell_angle_beta   106.57816
_cell_angle_gamma  75.44018
_cell_volume       105.56968
_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 0.07991 0.19943 0.85271 1.00000
  Zr2 Zr 0.92009 0.80057 0.14729 1.00000
  Ga1 Ga 0.20437 0.31223 0.37958 1.00000
  Ga2 Ga 0.79563 0.68777 0.62042 1.00000
  H1 H 0.69773 0.13964 0.03912 1.00000
  H2 H 0.50619 0.76107 0.32566 1.00000
  H3 H 0.30227 0.86036 0.96088 1.00000
  H4 H 0.49381 0.23893 0.67434 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.25567 0.52162 0.99449 1.00000
  H7 H 0.74433 0.47838 0.00551 1.00000
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