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Sm8Co3Hg3H

Alexandria ALEX

Alex-ID: agm006729324 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm8Co3Hg3H
Alex-ID
agm006729324
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
404.15
ų
Cell a
8.9599
Å
Cell b
8.9599
Å
Cell c
8.9599
Å
α angle
51.28
°
β angle
51.28
°
γ angle
51.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Co3Hg3H
Sm
8.00 · 53.3%
Co
3.00 · 20.0%
Hg
3.00 · 20.0%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-65.9645
eV
Raw total energy
-65.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
11.6567
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Sm2HgH2 Sm2Co2Hg Sm4CoHg SmHg

Computed at

2024-07-09 21:49:11.435822

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: agm006729324).

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 agm006729324
data_agm006729324
_cell_length_a     8.95993
_cell_length_b     8.95993
_cell_length_c     8.95993
_cell_angle_alpha  51.28067
_cell_angle_beta   51.28067
_cell_angle_gamma  51.28067
_cell_volume       404.15426
_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 0.23225 0.23225 0.23225 1.00000
  Sm2 Sm 0.76775 0.76775 0.76775 1.00000
  Sm3 Sm 0.72974 0.23523 0.72974 1.00000
  Sm4 Sm 0.27026 0.76477 0.27026 1.00000
  Sm5 Sm 0.72974 0.72974 0.23523 1.00000
  Sm6 Sm 0.27026 0.27026 0.76477 1.00000
  Sm7 Sm 0.23523 0.72974 0.72974 1.00000
  Sm8 Sm 0.76477 0.27026 0.27026 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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