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Sm3HgC

Alexandria ALEX

Alex-ID: agm069764644 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Sm3HgC
Alex-ID
agm069764644
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
253.05
ų
Cell a
7.0876
Å
Cell b
7.0876
Å
Cell c
7.0876
Å
α angle
60.23
°
β angle
60.23
°
γ angle
60.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HgC
Sm
6.00 · 60.0%
Hg
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2814
eV/atom
Corrected total energy
-50.3248
eV
Raw total energy
-50.3248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

Sm3HgC

Computed at

2025-03-14 11:14:13

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: agm069764644).

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 agm069764644
data_agm069764644
_cell_length_a     7.08760
_cell_length_b     7.08760
_cell_length_c     7.08760
_cell_angle_alpha  60.22757
_cell_angle_beta   60.22757
_cell_angle_gamma  60.22757
_cell_volume       253.05423
_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 0.31357 0.75000 0.18643 1.00000
  Sm2 Sm 0.25000 0.81357 0.68643 1.00000
  Sm3 Sm 0.81357 0.68643 0.25000 1.00000
  Sm4 Sm 0.68643 0.25000 0.81357 1.00000
  Sm5 Sm 0.18643 0.31357 0.75000 1.00000
  Sm6 Sm 0.75000 0.18643 0.31357 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 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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