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Sm6Hg3C

Alexandria ALEX

Alex-ID: agm003580418 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sm6Hg3C
Alex-ID
agm003580418
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
566.16
ų
Cell a
6.6576
Å
Cell b
8.2685
Å
Cell c
10.3252
Å
α angle
90.00
°
β angle
84.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Hg3C
Sm
12.00 · 60.0%
Hg
6.00 · 30.0%
C
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-82.6932
eV
Raw total energy
-82.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
21.3545
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Sm3HgC SmHg Sm2Hg

Computed at

2022-03-28 08:03:36.940187

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: agm003580418).

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 agm003580418
data_agm003580418
_cell_length_a     6.65755
_cell_length_b     8.26848
_cell_length_c     10.32518
_cell_angle_alpha  90.00000
_cell_angle_beta   84.93615
_cell_angle_gamma  90.00000
_cell_volume       566.16098
_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 0.67892 0.14726 0.94613 1.00000
  Sm2 Sm 0.61840 0.22078 0.56500 1.00000
  Sm3 Sm 0.64743 0.44738 0.27457 1.00000
  Sm4 Sm 0.35257 0.55262 0.72543 1.00000
  Sm5 Sm 0.38160 0.77922 0.43500 1.00000
  Sm6 Sm 0.32108 0.85274 0.05387 1.00000
  Sm7 Sm 0.17892 0.35274 0.44613 1.00000
  Sm8 Sm 0.11840 0.27922 0.06500 1.00000
  Sm9 Sm 0.14743 0.05262 0.77457 1.00000
  Sm10 Sm 0.85257 0.94738 0.22543 1.00000
  Sm11 Sm 0.88160 0.72078 0.93500 1.00000
  Sm12 Sm 0.82108 0.64726 0.55387 1.00000
  Hg1 Hg 0.57609 0.88907 0.73791 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.42391 0.11093 0.26209 1.00000
  Hg4 Hg 0.07609 0.61093 0.23791 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.92391 0.38907 0.76209 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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