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Be2Sn2H5

Alexandria ALEX

Alex-ID: agm007370342 · Space group: P-1 (#2)

Basic Information

Formula
Be2Sn2H5
Alex-ID
agm007370342
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.24
ų
Cell a
2.7018
Å
Cell b
6.8410
Å
Cell c
8.3564
Å
α angle
95.52
°
β angle
71.52
°
γ angle
101.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Sn2H5
Be
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3966
eV/atom
Formation energy
0.2855
eV/atom
Corrected total energy
-29.0874
eV
Raw total energy
-29.0874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_624_spg2

Decomposition

SnH2 Sn BeH2

Computed at

2024-02-08 22:13:59

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: agm007370342).

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 agm007370342
data_agm007370342
_cell_length_a     2.70179
_cell_length_b     6.84103
_cell_length_c     8.35638
_cell_angle_alpha  95.51870
_cell_angle_beta   71.52431
_cell_angle_gamma  101.95359
_cell_volume       143.23601
_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
  Be1 Be 0.50215 0.72240 0.34303 1.00000
  Be2 Be 0.49783 0.27759 0.65691 1.00000
  Sn1 Sn 0.18785 0.90595 0.76094 1.00000
  Sn2 Sn 0.81213 0.09403 0.23914 1.00000
  H1 H 0.99819 0.37286 0.70682 1.00000
  H2 H 0.00176 0.62711 0.29316 1.00000
  H3 H 0.63088 0.21001 0.48425 1.00000
  H4 H 0.36932 0.79003 0.51572 1.00000
  H5 H 0.99989 0.00002 0.00003 1.00000
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