Navigation

HEAS Data Platform · Materials Science Database

Sm4CoHg2

Alexandria ALEX

Alex-ID: agm003444563 · Space group: C2/m (#12)

Basic Information

Formula
Sm4CoHg2
Alex-ID
agm003444563
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.67
ų
Cell a
3.9548
Å
Cell b
6.5612
Å
Cell c
8.6471
Å
α angle
111.96
°
β angle
103.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CoHg2
Sm
4.00 · 57.1%
Co
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-28.2615
eV
Raw total energy
-28.2615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4987
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_690_spg12

Decomposition

Sm2Co2Hg Sm4CoHg SmHg

Computed at

2022-02-16 23:56:17.880172

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: agm003444563).

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 agm003444563
data_agm003444563
_cell_length_a     3.95478
_cell_length_b     6.56116
_cell_length_c     8.64708
_cell_angle_alpha  111.95994
_cell_angle_beta   103.21921
_cell_angle_gamma  90.00000
_cell_volume       201.66962
_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 0.90335 0.24648 0.80671 1.00000
  Sm2 Sm 0.09665 0.75352 0.19329 1.00000
  Sm3 Sm 0.59766 0.26134 0.19532 1.00000
  Sm4 Sm 0.40234 0.73866 0.80468 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74768 0.75964 0.49535 1.00000
  Hg2 Hg 0.25232 0.24036 0.50465 1.00000
Get direct link