Navigation

HEAS Data Platform · Materials Science Database

Sm4YHg

Alexandria ALEX

Alex-ID: agm003750482 · Space group: C2/c (#15)

Basic Information

Formula
Sm4YHg
Alex-ID
agm003750482
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
382.83
ų
Cell a
6.4587
Å
Cell b
9.1460
Å
Cell c
8.3299
Å
α angle
113.40
°
β angle
99.94
°
γ angle
113.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4YHg
Sm
8.00 · 66.7%
Y
2.00 · 16.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.0382
eV/atom
Corrected total energy
-51.8940
eV
Raw total energy
-51.8940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
16.1744
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Y2Hg Sm2Hg Sm

Computed at

2022-04-19 10:30:33.325738

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: agm003750482).

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 agm003750482
data_agm003750482
_cell_length_a     6.45865
_cell_length_b     9.14602
_cell_length_c     8.32994
_cell_angle_alpha  113.39638
_cell_angle_beta   99.93791
_cell_angle_gamma  113.06698
_cell_volume       382.83278
_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 0.03972 0.16291 0.76149 1.00000
  Sm2 Sm 0.75864 0.71248 0.62290 1.00000
  Sm3 Sm 0.22177 0.59858 0.76149 1.00000
  Sm4 Sm 0.36425 0.91042 0.62290 1.00000
  Sm5 Sm 0.63575 0.08958 0.37710 1.00000
  Sm6 Sm 0.77823 0.40142 0.23851 1.00000
  Sm7 Sm 0.24136 0.28752 0.37710 1.00000
  Sm8 Sm 0.96028 0.83709 0.23851 1.00000
  Y1 Y 0.34033 0.59033 0.18067 1.00000
  Y2 Y 0.65967 0.40967 0.81933 1.00000
  Hg1 Hg 0.25115 0.00115 0.00230 1.00000
  Hg2 Hg 0.74885 0.99885 0.99770 1.00000
Get direct link