Navigation

HEAS Data Platform · Materials Science Database

Ce6SnHg2

Alexandria ALEX

Alex-ID: agm005607101 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce6SnHg2
Alex-ID
agm005607101
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
222.27
ų
Cell a
3.1100
Å
Cell b
9.0844
Å
Cell c
9.0844
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SnHg2
Ce
6.00 · 66.7%
Sn
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.1933
eV/atom
Corrected total energy
-42.0676
eV
Raw total energy
-42.0676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
25.2624
Total magnetisation
4.1172
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

Ce2Hg Ce3Sn CeHg

Computed at

2023-07-09 14:39:32.976281

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: agm005607101).

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 agm005607101
data_agm005607101
_cell_length_a     3.11004
_cell_length_b     9.08438
_cell_length_c     9.08438
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00002
_cell_volume       222.27335
_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 0.33412 0.33412 1.00000
  Ce2 Ce 0.50000 0.66588 0.66588 1.00000
  Ce3 Ce 0.50000 0.00000 0.66588 1.00000
  Ce4 Ce 0.50000 0.66588 1.00000 1.00000
  Ce5 Ce 0.50000 0.33412 0.00000 1.00000
  Ce6 Ce 0.50000 1.00000 0.33412 1.00000
  Sn1 Sn 0.00000 0.00000 1.00000 1.00000
  Hg1 Hg 0.00000 0.33333 0.66667 1.00000
  Hg2 Hg 1.00000 0.66667 0.33333 1.00000
Get direct link