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Sm2Dy(SnHg)2

Alexandria ALEX

Alex-ID: agm004550199 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Dy(SnHg)2
Alex-ID
agm004550199
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.28
ų
Cell a
4.9965
Å
Cell b
4.9965
Å
Cell c
9.4814
Å
α angle
74.72
°
β angle
74.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy(SnHg)2
Sm
2.00 · 28.6%
Dy
1.00 · 14.3%
Sn
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3056
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-24.8926
eV
Raw total energy
-24.8926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Sm2Dy3Sn4 SmHg3 SmSn

Computed at

2022-06-23 02:01:09.176853

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: agm004550199).

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 agm004550199
data_agm004550199
_cell_length_a     4.99652
_cell_length_b     4.99652
_cell_length_c     9.48145
_cell_angle_alpha  74.72278
_cell_angle_beta   74.72278
_cell_angle_gamma  60.00000
_cell_volume       195.27562
_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 0.12979 0.12979 0.61063 1.00000
  Sm2 Sm 0.87021 0.87021 0.38937 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.72655 0.72655 0.82035 1.00000
  Sn2 Sn 0.27345 0.27345 0.17965 1.00000
  Hg1 Hg 0.57188 0.57188 0.28436 1.00000
  Hg2 Hg 0.42812 0.42812 0.71564 1.00000
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