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Sr2Ga2H5

Alexandria ALEX

Alex-ID: agm007135437 · Space group: Imma (#74)

Basic Information

Formula
Sr2Ga2H5
Alex-ID
agm007135437
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
254.46
ų
Cell a
9.1394
Å
Cell b
9.1394
Å
Cell c
9.1394
Å
α angle
147.27
°
β angle
141.71
°
γ angle
51.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ga2H5
Sr
4.00 · 22.2%
Ga
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2961
eV/atom
Formation energy
-0.1793
eV/atom
Corrected total energy
-54.4997
eV
Raw total energy
-54.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_630_spg9

Decomposition

SrGaH5 Sr(GaH)2 SrH2

Computed at

2024-08-07 21:06:47.778041

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: agm007135437).

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 agm007135437
data_agm007135437
_cell_length_a     9.13942
_cell_length_b     9.13942
_cell_length_c     9.13942
_cell_angle_alpha  147.26693
_cell_angle_beta   141.70917
_cell_angle_gamma  51.23891
_cell_volume       254.45619
_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
  Sr1 Sr 0.88428 0.87075 0.01353 1.00000
  Sr2 Sr 0.11572 0.12925 0.98647 1.00000
  Sr3 Sr 0.35722 0.37075 0.98647 1.00000
  Sr4 Sr 0.64278 0.62925 0.01353 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.70625 0.25000 0.45625 1.00000
  Ga4 Ga 0.29375 0.75000 0.54375 1.00000
  H1 H 0.72736 0.22736 0.00000 1.00000
  H2 H 0.27264 0.27264 0.50000 1.00000
  H3 H 0.72736 0.72736 0.50000 1.00000
  H4 H 0.27264 0.77264 0.00000 1.00000
  H5 H 0.94649 0.38256 0.56393 1.00000
  H6 H 0.05351 0.61744 0.43607 1.00000
  H7 H 0.31863 0.88256 0.43607 1.00000
  H8 H 0.68137 0.11744 0.56393 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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