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Sm6CdHg8

Alexandria ALEX

Alex-ID: agm006042272 · Space group: R-3 (#148)

Basic Information

Formula
Sm6CdHg8
Alex-ID
agm006042272
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
420.49
ų
Cell a
7.8635
Å
Cell b
7.8635
Å
Cell c
7.8635
Å
α angle
70.85
°
β angle
70.85
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6CdHg8
Sm
6.00 · 40.0%
Cd
1.00 · 6.7%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-36.4524
eV
Raw total energy
-36.4524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0704
eV
DOS at Fermi level
14.8622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

SmCdHg Sm3Hg4 Sm2CdHg3

Computed at

2023-08-31 02:21:22.962325

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: agm006042272).

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 agm006042272
data_agm006042272
_cell_length_a     7.86347
_cell_length_b     7.86347
_cell_length_c     7.86347
_cell_angle_alpha  70.85405
_cell_angle_beta   70.85405
_cell_angle_gamma  70.85405
_cell_volume       420.48550
_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 0.15428 0.41556 0.65931 1.00000
  Sm2 Sm 0.34069 0.84572 0.58444 1.00000
  Sm3 Sm 0.58444 0.34069 0.84572 1.00000
  Sm4 Sm 0.41556 0.65931 0.15428 1.00000
  Sm5 Sm 0.65931 0.15428 0.41556 1.00000
  Sm6 Sm 0.84572 0.58444 0.34069 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.15852 0.59586 0.95322 1.00000
  Hg2 Hg 0.04678 0.84148 0.40414 1.00000
  Hg3 Hg 0.40414 0.04678 0.84148 1.00000
  Hg4 Hg 0.72318 0.72318 0.72318 1.00000
  Hg5 Hg 0.27682 0.27682 0.27682 1.00000
  Hg6 Hg 0.59586 0.95322 0.15852 1.00000
  Hg7 Hg 0.95322 0.15852 0.59586 1.00000
  Hg8 Hg 0.84148 0.40414 0.04678 1.00000
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