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Ba4SnH2

Alexandria ALEX

Alex-ID: agm003449784 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba4SnH2
Alex-ID
agm003449784
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
501.97
ų
Cell a
7.8545
Å
Cell b
7.8545
Å
Cell c
9.7075
Å
α angle
106.62
°
β angle
106.62
°
γ angle
107.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4SnH2
Ba
8.00 · 57.1%
Sn
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.4158
eV/atom
Corrected total energy
-42.1679
eV
Raw total energy
-42.1679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
9.0203
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_1127_spg43

Decomposition

Ba2Sn Ba BaH2

Computed at

2022-02-17 16:43:11.075528

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: agm003449784).

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 agm003449784
data_agm003449784
_cell_length_a     7.85451
_cell_length_b     7.85454
_cell_length_c     9.70754
_cell_angle_alpha  106.61955
_cell_angle_beta   106.61953
_cell_angle_gamma  107.04561
_cell_volume       501.96562
_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 0.96721 0.21799 0.35578 1.00000
  Ba2 Ba 0.40256 0.49491 0.23491 1.00000
  Ba3 Ba 0.86214 0.61143 0.64425 1.00000
  Ba4 Ba 0.74490 0.15252 0.73491 1.00000
  Ba5 Ba 0.41762 0.00995 0.26511 1.00000
  Ba6 Ba 0.25995 0.16761 0.76509 1.00000
  Ba7 Ba 0.46797 0.71722 0.85576 1.00000
  Ba8 Ba 0.86143 0.61215 0.14422 1.00000
  Sn1 Sn 0.26119 0.76117 0.50005 1.00000
  Sn2 Sn 0.01123 0.01125 0.00008 1.00000
  H1 H 0.62585 0.44270 0.82158 1.00000
  H2 H 0.62105 0.80421 0.17831 1.00000
  H3 H 0.69269 0.37584 0.32162 1.00000
  H4 H 0.05420 0.37105 0.67832 1.00000
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