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Ba(Sr2H5)2

Alexandria ALEX

Alex-ID: agm006010908 · Space group: R-3m (#166)

Basic Information

Formula
Ba(Sr2H5)2
Alex-ID
agm006010908
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.86
ų
Cell a
4.1947
Å
Cell b
4.1947
Å
Cell c
17.2890
Å
α angle
83.03
°
β angle
83.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Sr2H5)2
Ba
1.00 · 6.7%
Sr
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.5931
eV/atom
Corrected total energy
-49.9740
eV
Raw total energy
-49.9740
eV

Electronic Structure

Indirect band gap
0.9305
eV
Direct band gap
2.4048
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

SrH2 BaH2

Computed at

2023-07-10 05:22:14.957649

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: agm006010908).

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 agm006010908
data_agm006010908
_cell_length_a     4.19472
_cell_length_b     4.19472
_cell_length_c     17.28900
_cell_angle_alpha  83.03219
_cell_angle_beta   83.03219
_cell_angle_gamma  60.00000
_cell_volume       260.85724
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.40262 0.40262 0.79215 1.00000
  Sr2 Sr 0.80084 0.80084 0.59747 1.00000
  Sr3 Sr 0.19916 0.19916 0.40253 1.00000
  Sr4 Sr 0.59738 0.59738 0.20785 1.00000
  H1 H 0.94682 0.94682 0.15955 1.00000
  H2 H 0.15005 0.15005 0.54986 1.00000
  H3 H 0.54837 0.54837 0.35488 1.00000
  H4 H 0.35344 0.35344 0.93968 1.00000
  H5 H 0.75179 0.75179 0.74462 1.00000
  H6 H 0.64656 0.64656 0.06032 1.00000
  H7 H 0.84995 0.84995 0.45014 1.00000
  H8 H 0.24821 0.24821 0.25538 1.00000
  H9 H 0.05318 0.05318 0.84045 1.00000
  H10 H 0.45163 0.45163 0.64512 1.00000
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