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Sm2ThHg8

Alexandria ALEX

Alex-ID: agm005993094 · Space group: Immm (#71)

Basic Information

Formula
Sm2ThHg8
Alex-ID
agm005993094
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.06
ų
Cell a
5.1705
Å
Cell b
7.4477
Å
Cell c
8.7245
Å
α angle
115.26
°
β angle
107.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ThHg8
Sm
2.00 · 18.2%
Th
1.00 · 9.1%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-22.2837
eV
Raw total energy
-22.2837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
5.3074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

SmHg3 ThHg2

Computed at

2023-09-30 03:38:44

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: agm005993094).

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 agm005993094
data_agm005993094
_cell_length_a     5.17050
_cell_length_b     7.44767
_cell_length_c     8.72455
_cell_angle_alpha  115.26482
_cell_angle_beta   107.23667
_cell_angle_gamma  90.00000
_cell_volume       287.05704
_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
  Sm1 Sm 0.19034 0.69034 0.38069 1.00000
  Sm2 Sm 0.80966 0.30966 0.61931 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.65004 0.86289 0.30008 1.00000
  Hg2 Hg 0.34997 0.56280 0.69993 1.00000
  Hg3 Hg 0.15841 0.15838 0.31683 1.00000
  Hg4 Hg 0.00001 0.28952 0.00001 1.00000
  Hg5 Hg 0.84159 0.84162 0.68317 1.00000
  Hg6 Hg 0.65003 0.43720 0.30007 1.00000
  Hg7 Hg 0.34996 0.13711 0.69992 1.00000
  Hg8 Hg 0.99999 0.71048 0.99999 1.00000
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