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Cs2BeSnH6

Alexandria ALEX

Alex-ID: agm004928992 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2BeSnH6
Alex-ID
agm004928992
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
148.71
ų
Cell a
5.9265
Å
Cell b
5.9265
Å
Cell c
5.9572
Å
α angle
60.16
°
β angle
60.16
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BeSnH6
Cs
2.00 · 20.0%
Be
1.00 · 10.0%
Sn
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3147
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-28.4383
eV
Raw total energy
-28.4383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1951
eV
DOS at Fermi level
0.7654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CsH10 Cs2BeH4 Cs4Sn23 CsBeH3

Computed at

2022-07-23 11:51:50.564472

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: agm004928992).

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 agm004928992
data_agm004928992
_cell_length_a     5.92655
_cell_length_b     5.92648
_cell_length_c     5.95720
_cell_angle_alpha  60.15577
_cell_angle_beta   60.15536
_cell_angle_gamma  89.95021
_cell_volume       148.70993
_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 0.74994 0.25007 0.49999 1.00000
  Cs2 Cs 0.25006 0.74994 0.50001 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 1.00000 1.00000 0.00000 1.00000
  H1 H 0.29499 0.29499 0.41043 1.00000
  H2 H 0.70507 0.70509 0.99995 1.00000
  H3 H 0.29485 0.70518 0.00000 1.00000
  H4 H 0.70515 0.29482 0.00000 1.00000
  H5 H 0.29493 0.29491 0.00005 1.00000
  H6 H 0.70501 0.70501 0.58957 1.00000
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