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ZrGa(H4Os)2

Alexandria ALEX

Alex-ID: agm007448690 · Space group: P1 (#1)

Basic Information

Formula
ZrGa(H4Os)2
Alex-ID
agm007448690
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.00
ų
Cell a
4.5675
Å
Cell b
4.5776
Å
Cell c
6.9118
Å
α angle
121.59
°
β angle
71.80
°
γ angle
116.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGa(H4Os)2
Zr
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-62.1907
eV
Raw total energy
-62.1907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1200_spg2

Decomposition

Zr4H15 Ga3Os Os H2

Computed at

2025-05-28 05:03:40

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: agm007448690).

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 agm007448690
data_agm007448690
_cell_length_a     4.56749
_cell_length_b     4.57758
_cell_length_c     6.91182
_cell_angle_alpha  121.58650
_cell_angle_beta   71.79856
_cell_angle_gamma  115.99799
_cell_volume       109.99799
_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 0.58748 0.96319 0.63778 1.00000
  Ga1 Ga 0.12630 0.07981 0.06842 1.00000
  H1 H 0.92490 0.73830 0.32551 1.00000
  H2 H 0.82375 0.24281 0.95617 1.00000
  H3 H 0.12185 0.98045 0.60731 1.00000
  H4 H 0.51547 0.74383 0.01665 1.00000
  H5 H 0.57287 0.47301 0.64167 1.00000
  H6 H 0.49356 0.93483 0.33616 1.00000
  H7 H 0.05219 0.41365 0.61781 1.00000
  H8 H 0.41930 0.40635 0.32806 1.00000
  Os1 Os 0.21083 0.41496 0.80542 1.00000
  Os2 Os 0.65150 0.60880 0.15905 1.00000
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