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Ba2Sn2H7

Alexandria ALEX

Alex-ID: agm006358593 · Space group: P-1 (#2)

Basic Information

Formula
Ba2Sn2H7
Alex-ID
agm006358593
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.97
ų
Cell a
4.6899
Å
Cell b
5.3614
Å
Cell c
7.3017
Å
α angle
96.85
°
β angle
87.10
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn2H7
Ba
2.00 · 18.2%
Sn
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.2353
eV/atom
Corrected total energy
-37.1179
eV
Raw total energy
-37.1179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_132_spg12

Decomposition

BaSnH2 SnH2 BaH2

Computed at

2024-02-24 21:32:19

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: agm006358593).

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 agm006358593
data_agm006358593
_cell_length_a     4.68994
_cell_length_b     5.36144
_cell_length_c     7.30175
_cell_angle_alpha  96.84583
_cell_angle_beta   87.09625
_cell_angle_gamma  88.55710
_cell_volume       181.96812
_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 0.74397 0.27748 0.19411 1.00000
  Ba2 Ba 0.25603 0.72252 0.80589 1.00000
  Sn1 Sn 0.79410 0.20363 0.65846 1.00000
  Sn2 Sn 0.20590 0.79637 0.34154 1.00000
  H1 H 0.16311 0.21565 0.75479 1.00000
  H2 H 0.74334 0.98267 0.86429 1.00000
  H3 H 0.83689 0.78435 0.24521 1.00000
  H4 H 0.25666 0.01733 0.13571 1.00000
  H5 H 0.00000 0.50000 0.50000 1.00000
  H6 H 0.73298 0.47242 0.86336 1.00000
  H7 H 0.26702 0.52758 0.13664 1.00000
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