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Cs(SnH2)4

Alexandria ALEX

Alex-ID: agm097900305 · Space group: P1 (#1)

Basic Information

Formula
Cs(SnH2)4
Alex-ID
agm097900305
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.59
ų
Cell a
6.1710
Å
Cell b
6.6245
Å
Cell c
7.5612
Å
α angle
83.71
°
β angle
94.31
°
γ angle
56.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(SnH2)4
Cs
1.00 · 7.7%
Sn
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.0051
eV/atom
Corrected total energy
-42.8519
eV
Raw total energy
-42.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2186_spg1

Decomposition

CsH10 SnH2 Cs4Sn23

Computed at

2025-06-21 21:38:10

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: agm097900305).

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 agm097900305
data_agm097900305
_cell_length_a     6.17101
_cell_length_b     6.62454
_cell_length_c     7.56116
_cell_angle_alpha  83.71162
_cell_angle_beta   94.31360
_cell_angle_gamma  56.77291
_cell_volume       253.58647
_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
  Cs1 Cs 0.01313 0.37216 0.46860 1.00000
  Sn1 Sn 0.94929 0.92946 0.19818 1.00000
  Sn2 Sn 0.04580 0.67489 0.88408 1.00000
  Sn3 Sn 0.61631 0.40559 0.96930 1.00000
  Sn4 Sn 0.38181 0.00774 0.07882 1.00000
  H1 H 0.35323 0.03358 0.83910 1.00000
  H2 H 0.13720 0.38539 0.04915 1.00000
  H3 H 0.42100 0.81745 0.49940 1.00000
  H4 H 0.55286 0.30607 0.55856 1.00000
  H5 H 0.49638 0.80439 0.58891 1.00000
  H6 H 0.60676 0.22165 0.49012 1.00000
  H7 H 0.76450 0.43308 0.78496 1.00000
  H8 H 0.66173 0.60857 0.09083 1.00000
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