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Ce2Sn2H

Alexandria ALEX

Alex-ID: agm007294941 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce2Sn2H
Alex-ID
agm007294941
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.10
ų
Cell a
5.7357
Å
Cell b
5.7357
Å
Cell c
9.9613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sn2H
Ce
4.00 · 40.0%
Sn
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.5045
eV/atom
Corrected total energy
-51.2711
eV
Raw total energy
-51.2711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.6734
Total magnetisation
4.1990
μB

Additional Information

Prototype ID

AB2C2_1440_spg36

Decomposition

Ce2Sn3 Ce2SnH2

Computed at

2024-03-06 04:52:15.806517

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: agm007294941).

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 agm007294941
data_agm007294941
_cell_length_a     5.73566
_cell_length_b     5.73566
_cell_length_c     9.96131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.90811
_cell_volume       236.09651
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.38833 0.61167 0.25000 1.00000
  Ce3 Ce 0.61167 0.38833 0.75000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.30256 0.69744 0.59637 1.00000
  Sn2 Sn 0.30256 0.69744 0.90363 1.00000
  Sn3 Sn 0.69744 0.30256 0.40363 1.00000
  Sn4 Sn 0.69744 0.30256 0.09637 1.00000
  H1 H 0.96779 0.03221 0.25000 1.00000
  H2 H 0.03221 0.96779 0.75000 1.00000
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