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SmCd4Hg7

Alexandria ALEX

Alex-ID: agm006088043 · Space group: P-1 (#2)

Basic Information

Formula
SmCd4Hg7
Alex-ID
agm006088043
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.83
ų
Cell a
6.5092
Å
Cell b
5.9590
Å
Cell c
7.9494
Å
α angle
86.55
°
β angle
77.81
°
γ angle
99.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCd4Hg7
Sm
1.00 · 8.3%
Cd
4.00 · 33.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0687
eV/atom
Corrected total energy
-11.7684
eV
Raw total energy
-11.7684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_239_spg2

Decomposition

SmCd11 SmCdHg2 Hg

Computed at

2023-08-13 05:02:21.401437

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: agm006088043).

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 agm006088043
data_agm006088043
_cell_length_a     6.50921
_cell_length_b     5.95904
_cell_length_c     7.94937
_cell_angle_alpha  86.54721
_cell_angle_beta   77.81379
_cell_angle_gamma  99.48089
_cell_volume       295.83402
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.57475 0.67747 0.34022 1.00000
  Cd2 Cd 0.42525 0.32253 0.65978 1.00000
  Cd3 Cd 0.74731 0.77036 0.68641 1.00000
  Cd4 Cd 0.25269 0.22964 0.31359 1.00000
  Hg1 Hg 0.75191 0.48009 0.01251 1.00000
  Hg2 Hg 0.24809 0.51991 0.98749 1.00000
  Hg3 Hg 0.93456 0.29085 0.66142 1.00000
  Hg4 Hg 0.06544 0.70915 0.33858 1.00000
  Hg5 Hg 0.26159 0.82283 0.65063 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.73841 0.17717 0.34937 1.00000
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