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Ba2Sr2H7

Alexandria ALEX

Alex-ID: agm003323716 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2Sr2H7
Alex-ID
agm003323716
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.02
ų
Cell a
6.0585
Å
Cell b
5.9614
Å
Cell c
6.0585
Å
α angle
90.00
°
β angle
94.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr2H7
Ba
2.00 · 18.2%
Sr
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.5257
eV/atom
Corrected total energy
-35.6859
eV
Raw total energy
-35.6859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2552
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_126_spg65

Decomposition

Ba SrH2 BaH2

Computed at

2022-01-22 09:20:27.736749

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: agm003323716).

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 agm003323716
data_agm003323716
_cell_length_a     6.05852
_cell_length_b     5.96141
_cell_length_c     6.05852
_cell_angle_alpha  90.00066
_cell_angle_beta   94.88330
_cell_angle_gamma  89.99934
_cell_volume       218.02374
_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 0.75070 0.50000 0.75070 1.00000
  Ba2 Ba 0.24930 0.50000 0.24930 1.00000
  Sr1 Sr 0.72578 0.00000 0.27422 1.00000
  Sr2 Sr 0.27422 1.00000 0.72578 1.00000
  H1 H 0.00001 0.24493 0.50003 1.00000
  H2 H 0.50003 0.75507 0.00001 1.00000
  H3 H 0.99999 0.75507 0.49997 1.00000
  H4 H 0.49997 0.24493 0.99999 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.50001 0.75887 0.49999 1.00000
  H7 H 0.49999 0.24113 0.50001 1.00000
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