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BaSn2H7

Alexandria ALEX

Alex-ID: agm006197682 · Space group: Cm (#8)

Basic Information

Formula
BaSn2H7
Alex-ID
agm006197682
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.17
ų
Cell a
3.9717
Å
Cell b
4.6608
Å
Cell c
10.4729
Å
α angle
109.40
°
β angle
67.96
°
γ angle
115.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn2H7
H
7.00 · 70.0%
Sn
2.00 · 20.0%
Ba
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
0.0009
eV/atom
Corrected total energy
-32.5974
eV
Raw total energy
-32.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_525_spg2

Decomposition

SnH2 H2 BaH2

Computed at

2023-12-10 09:14:06

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: agm006197682).

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 agm006197682
data_agm006197682
_cell_length_a     3.97172
_cell_length_b     4.66082
_cell_length_c     10.47289
_cell_angle_alpha  109.40112
_cell_angle_beta   67.96492
_cell_angle_gamma  115.16309
_cell_volume       159.17200
_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
  H1 H 0.10668 0.86914 0.29867 1.00000
  H2 H 0.64791 0.82842 0.72991 1.00000
  H3 H 0.04640 0.36759 0.60061 1.00000
  H4 H 0.44801 0.05421 0.04627 1.00000
  H5 H 0.44054 0.94754 0.50459 1.00000
  H6 H 0.81832 0.34091 0.32124 1.00000
  H7 H 0.86470 0.55485 0.87789 1.00000
  Sn1 Sn 0.11437 0.74029 0.71938 1.00000
  Sn2 Sn 0.60889 0.91739 0.32048 1.00000
  Ba1 Ba 0.13658 0.43705 0.04913 1.00000
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