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CeSn2HgBr8

Alexandria ALEX

Alex-ID: agm004907641 · Space group: P-1 (#2)

Basic Information

Formula
CeSn2HgBr8
Alex-ID
agm004907641
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
460.67
ų
Cell a
7.3058
Å
Cell b
6.9284
Å
Cell c
9.1251
Å
α angle
87.52
°
β angle
87.07
°
γ angle
88.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn2HgBr8
Ce
1.00 · 8.3%
Sn
2.00 · 16.7%
Hg
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.9832
eV/atom
Corrected total energy
-39.4816
eV
Raw total energy
-39.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
7.7615
Total magnetisation
0.6160
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

CeSnBr6 SnBr2 Hg

Computed at

2022-12-19 06:46:56.946758

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: agm004907641).

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 agm004907641
data_agm004907641
_cell_length_a     7.30582
_cell_length_b     6.92840
_cell_length_c     9.12512
_cell_angle_alpha  87.52419
_cell_angle_beta   87.07255
_cell_angle_gamma  88.23580
_cell_volume       460.66954
_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
  Sn1 Sn 0.49636 0.49847 0.73976 1.00000
  Sn2 Sn 0.50364 0.50153 0.26024 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.16697 0.76253 0.22312 1.00000
  Br2 Br 0.68440 0.75777 0.01679 1.00000
  Br3 Br 0.83768 0.24070 0.22228 1.00000
  Br4 Br 0.83303 0.23747 0.77688 1.00000
  Br5 Br 0.31560 0.24223 0.98321 1.00000
  Br6 Br 0.16232 0.75930 0.77772 1.00000
  Br7 Br 0.64668 0.71762 0.47205 1.00000
  Br8 Br 0.35332 0.28238 0.52795 1.00000
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