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SrGa2H7

Alexandria ALEX

Alex-ID: agm006201076 · Space group: P1 (#1)

Basic Information

Formula
SrGa2H7
Alex-ID
agm006201076
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.77
ų
Cell a
6.6912
Å
Cell b
6.7263
Å
Cell c
6.6050
Å
α angle
137.66
°
β angle
35.17
°
γ angle
124.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa2H7
Sr
1.00 · 10.0%
Ga
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.1466
eV/atom
Corrected total energy
-31.8918
eV
Raw total energy
-31.8918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_462_spg44

Decomposition

Sr(GaH4)2 Sr(GaH)2

Computed at

2024-01-01 05:29:08

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: agm006201076).

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 agm006201076
data_agm006201076
_cell_length_a     6.69123
_cell_length_b     6.72634
_cell_length_c     6.60497
_cell_angle_alpha  137.65512
_cell_angle_beta   35.17093
_cell_angle_gamma  124.43263
_cell_volume       114.76593
_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 0.99287 0.36944 0.95389 1.00000
  Ga1 Ga 0.23973 0.02961 0.06560 1.00000
  Ga2 Ga 0.65339 0.72393 0.94487 1.00000
  H1 H 0.88846 0.00052 0.46303 1.00000
  H2 H 0.04076 0.81692 0.57098 1.00000
  H3 H 0.58872 0.42281 0.63432 1.00000
  H4 H 0.20596 0.17059 0.98314 1.00000
  H5 H 0.41964 0.69572 0.66492 1.00000
  H6 H 0.42784 0.23537 0.22324 1.00000
  H7 H 0.77503 0.59246 0.96411 1.00000
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