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Na2SrGaH6

Alexandria ALEX

Alex-ID: agm091827042 · Space group: R3 (#146)

Basic Information

Formula
Na2SrGaH6
Alex-ID
agm091827042
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
136.35
ų
Cell a
6.1194
Å
Cell b
6.1194
Å
Cell c
6.1194
Å
α angle
53.23
°
β angle
53.23
°
γ angle
53.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrGaH6
Na
2.00 · 20.0%
Sr
1.00 · 10.0%
Ga
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-28.6174
eV
Raw total energy
-28.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_235_spg1

Decomposition

NaGaH4 NaH Sr(GaH)2 SrH2

Computed at

2025-05-27 03:31:23

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: agm091827042).

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 agm091827042
data_agm091827042
_cell_length_a     6.11944
_cell_length_b     6.11944
_cell_length_c     6.11944
_cell_angle_alpha  53.23100
_cell_angle_beta   53.23100
_cell_angle_gamma  53.23100
_cell_volume       136.35053
_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
  Na1 Na 0.52434 0.52434 0.52434 1.00000
  Na2 Na 0.80596 0.80596 0.80596 1.00000
  Sr1 Sr 0.02476 0.02476 0.02476 1.00000
  Ga1 Ga 0.30875 0.30875 0.30875 1.00000
  H1 H 0.59135 0.09260 0.47645 1.00000
  H2 H 0.09260 0.47645 0.59135 1.00000
  H3 H 0.47645 0.59135 0.09260 1.00000
  H4 H 0.15316 0.02581 0.55438 1.00000
  H5 H 0.02581 0.55438 0.15316 1.00000
  H6 H 0.55438 0.15316 0.02581 1.00000
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