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Sm4CdHg7

Alexandria ALEX

Alex-ID: agm003666027 · Space group: C2/m (#12)

Basic Information

Formula
Sm4CdHg7
Alex-ID
agm003666027
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.77
ų
Cell a
5.4234
Å
Cell b
9.7023
Å
Cell c
7.2152
Å
α angle
78.31
°
β angle
67.92
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdHg7
Sm
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.2428
eV/atom
Corrected total energy
-25.2581
eV
Raw total energy
-25.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0644
eV
DOS at Fermi level
8.8976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Sm2CdHg3 SmHg2

Computed at

2022-04-08 17:53:01.483526

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: agm003666027).

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 agm003666027
data_agm003666027
_cell_length_a     5.42336
_cell_length_b     9.70234
_cell_length_c     7.21524
_cell_angle_alpha  78.31145
_cell_angle_beta   67.92457
_cell_angle_gamma  73.77038
_cell_volume       335.77068
_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 0.57772 0.22331 0.62126 1.00000
  Sm2 Sm 0.42228 0.77669 0.37874 1.00000
  Sm3 Sm 0.73817 0.68183 0.84183 1.00000
  Sm4 Sm 0.26183 0.31817 0.15817 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80650 0.92051 0.46648 1.00000
  Hg2 Hg 0.19350 0.07949 0.53352 1.00000
  Hg3 Hg 0.07952 0.65967 0.18128 1.00000
  Hg4 Hg 0.92048 0.34033 0.81872 1.00000
  Hg5 Hg 0.36097 0.53534 0.74273 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.63903 0.46466 0.25727 1.00000
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