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Sm2YHg8

Alexandria ALEX

Alex-ID: agm003528126 · Space group: C2/m (#12)

Basic Information

Formula
Sm2YHg8
Alex-ID
agm003528126
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.67
ų
Cell a
5.0277
Å
Cell b
7.2750
Å
Cell c
8.4032
Å
α angle
109.01
°
β angle
107.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2YHg8
Sm
2.00 · 18.2%
Y
1.00 · 9.1%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.2945
eV/atom
Corrected total energy
-22.0372
eV
Raw total energy
-22.0372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Y3Hg5 YHg3 SmHg3

Computed at

2022-03-18 15:33:44.057931

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: agm003528126).

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 agm003528126
data_agm003528126
_cell_length_a     5.02773
_cell_length_b     7.27496
_cell_length_c     8.40320
_cell_angle_alpha  109.00837
_cell_angle_beta   107.40690
_cell_angle_gamma  90.00000
_cell_volume       275.66995
_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 0.78830 0.34416 0.57660 1.00000
  Sm2 Sm 0.21170 0.65584 0.42340 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.40477 0.54943 0.80954 1.00000
  Hg2 Hg 0.66884 0.89572 0.33769 1.00000
  Hg3 Hg 0.84903 0.82841 0.69806 1.00000
  Hg4 Hg 0.97729 0.27086 0.95457 1.00000
  Hg5 Hg 0.15097 0.17159 0.30194 1.00000
  Hg6 Hg 0.33116 0.10428 0.66231 1.00000
  Hg7 Hg 0.59523 0.45057 0.19046 1.00000
  Hg8 Hg 0.02271 0.72914 0.04543 1.00000
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