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Ba2SnH4

Alexandria ALEX

Alex-ID: agm006404076 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Ba2SnH4
Alex-ID
agm006404076
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
317.18
ų
Cell a
9.1266
Å
Cell b
9.1266
Å
Cell c
3.8079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnH4
Ba
4.00 · 28.6%
Sn
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4551
eV/atom
Formation energy
-0.0609
eV/atom
Corrected total energy
-42.4672
eV
Raw total energy
-42.4672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3116_spg136

Decomposition

BaSnH2 BaH2

Computed at

2024-05-29 06:25:47.026598

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: agm006404076).

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 agm006404076
data_agm006404076
_cell_length_a     9.12661
_cell_length_b     9.12661
_cell_length_c     3.80789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.17807
_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 0.74604 0.25396 0.00000 1.00000
  Ba2 Ba 0.25396 0.74604 0.00000 1.00000
  Ba3 Ba 0.75396 0.75396 0.50000 1.00000
  Ba4 Ba 0.24604 0.24604 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27629 0.46004 0.00000 1.00000
  H2 H 0.72371 0.53996 0.00000 1.00000
  H3 H 0.96004 0.22371 0.50000 1.00000
  H4 H 0.03996 0.77629 0.50000 1.00000
  H5 H 0.77629 0.03996 0.50000 1.00000
  H6 H 0.22371 0.96004 0.50000 1.00000
  H7 H 0.46004 0.27629 0.00000 1.00000
  H8 H 0.53996 0.72371 0.00000 1.00000
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