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Ba2Sm(CdHg4)3

Alexandria ALEX

Alex-ID: agm004499341 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Sm(CdHg4)3
Alex-ID
agm004499341
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
556.85
ų
Cell a
13.1203
Å
Cell b
13.1203
Å
Cell c
13.1203
Å
α angle
31.79
°
β angle
31.79
°
γ angle
31.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sm(CdHg4)3
Ba
2.00 · 11.1%
Sm
1.00 · 5.6%
Cd
3.00 · 16.7%
Hg
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-17.9558
eV
Raw total energy
-17.9558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

BaCd11 BaHg4 SmCdHg2 Hg

Computed at

2022-06-21 11:42:21.500129

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: agm004499341).

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 agm004499341
data_agm004499341
_cell_length_a     13.12034
_cell_length_b     13.12034
_cell_length_c     13.12034
_cell_angle_alpha  31.79355
_cell_angle_beta   31.79355
_cell_angle_gamma  31.79355
_cell_volume       556.85174
_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
  Ba1 Ba 0.63635 0.63635 0.63635 1.00000
  Ba2 Ba 0.36365 0.36365 0.36365 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.40762 0.40762 0.84105 1.00000
  Hg2 Hg 0.87993 0.87993 0.41079 1.00000
  Hg3 Hg 0.41079 0.87993 0.87993 1.00000
  Hg4 Hg 0.84105 0.40762 0.40762 1.00000
  Hg5 Hg 0.87993 0.41079 0.87993 1.00000
  Hg6 Hg 0.40762 0.84105 0.40762 1.00000
  Hg7 Hg 0.59238 0.59238 0.15895 1.00000
  Hg8 Hg 0.12007 0.12007 0.58921 1.00000
  Hg9 Hg 0.58921 0.12007 0.12007 1.00000
  Hg10 Hg 0.15895 0.59238 0.59238 1.00000
  Hg11 Hg 0.12007 0.58921 0.12007 1.00000
  Hg12 Hg 0.59238 0.15895 0.59238 1.00000
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