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Ce2Sn5Hg

Alexandria ALEX

Alex-ID: agm045752827 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Sn5Hg
Alex-ID
agm045752827
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.28
ų
Cell a
6.6218
Å
Cell b
6.6218
Å
Cell c
6.6218
Å
α angle
119.01
°
β angle
119.01
°
γ angle
91.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sn5Hg
Ce
2.00 · 25.0%
Sn
5.00 · 62.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.4996
eV/atom
Corrected total energy
-36.2398
eV
Raw total energy
-36.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.4489
Total magnetisation
1.2054
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Ce2Sn5Hg

Computed at

2024-10-02 06:26:55.511272

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: agm045752827).

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 agm045752827
data_agm045752827
_cell_length_a     6.62181
_cell_length_b     6.62181
_cell_length_c     6.62181
_cell_angle_alpha  119.01057
_cell_angle_beta   119.01057
_cell_angle_gamma  91.72246
_cell_volume       208.28122
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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