Navigation

HEAS Data Platform · Materials Science Database

CeSn

Alexandria ALEX

Alex-ID: agm002320175 · Space group: Cmcm (#63)

Basic Information

Formula
CeSn
Alex-ID
agm002320175
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
239.45
ų
Cell a
4.6694
Å
Cell b
7.2121
Å
Cell c
7.4844
Å
α angle
90.00
°
β angle
108.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn
Sn
4.00 · 50.0%
Ce
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.5950
eV/atom
Corrected total energy
-44.5066
eV
Raw total energy
-44.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
34.9955
Total magnetisation
3.7559
μB

Additional Information

Prototype ID

AB_78_spg63

Decomposition

Ce2Sn3 Ce5Sn4

Computed at

2018-09-29 06:10:55

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: agm002320175).

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 agm002320175
data_agm002320175
_cell_length_a     4.66939
_cell_length_b     7.21211
_cell_length_c     7.48437
_cell_angle_alpha  90.00000
_cell_angle_beta   108.19240
_cell_angle_gamma  90.00000
_cell_volume       239.44567
_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
  Sn1 Sn 0.89433 0.04118 0.78895 1.00000
  Sn2 Sn 0.10567 0.95882 0.21105 1.00000
  Sn3 Sn 0.10567 0.54118 0.21105 1.00000
  Sn4 Sn 0.89433 0.45882 0.78895 1.00000
  Ce1 Ce 0.72383 0.75000 0.44738 1.00000
  Ce2 Ce 0.27617 0.25000 0.55262 1.00000
  Ce3 Ce 0.45428 0.75000 0.90846 1.00000
  Ce4 Ce 0.54572 0.25000 0.09154 1.00000
Get direct link