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CeSn2H5

Alexandria ALEX

Alex-ID: agm097879983 · Space group: Cm (#8)

Basic Information

Formula
CeSn2H5
Alex-ID
agm097879983
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
116.81
ų
Cell a
6.2495
Å
Cell b
6.2495
Å
Cell c
6.1382
Å
α angle
51.00
°
β angle
129.00
°
γ angle
92.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn2H5
Ce
1.00 · 12.5%
Sn
2.00 · 25.0%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3382
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-29.9991
eV
Raw total energy
-29.9991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
5.2889
Total magnetisation
0.5193
μB

Additional Information

Prototype ID

AB2C5_637_spg44

Decomposition

SnH2 CeH3 Sn

Computed at

2025-04-29 17:17:12

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: agm097879983).

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 agm097879983
data_agm097879983
_cell_length_a     6.24952
_cell_length_b     6.24952
_cell_length_c     6.13817
_cell_angle_alpha  50.99724
_cell_angle_beta   129.00276
_cell_angle_gamma  92.25151
_cell_volume       116.80713
_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
  Ce1 Ce 0.71007 0.28993 0.49921 1.00000
  Sn1 Sn 0.93626 0.52923 0.88892 1.00000
  Sn2 Sn 0.47077 0.06374 0.88892 1.00000
  H1 H 0.17700 0.82300 0.88013 1.00000
  H2 H 0.15683 0.35251 0.70996 1.00000
  H3 H 0.60276 0.39724 0.73441 1.00000
  H4 H 0.64749 0.84317 0.70996 1.00000
  H5 H 0.05626 0.94374 0.16828 1.00000
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