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Sm2DyHg4

Alexandria ALEX

Alex-ID: agm005846331 · Space group: R-3m (#166)

Basic Information

Formula
Sm2DyHg4
Alex-ID
agm005846331
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.58
ų
Cell a
5.1385
Å
Cell b
5.1385
Å
Cell c
9.3430
Å
α angle
74.04
°
β angle
74.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyHg4
Sm
2.00 · 28.6%
Dy
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.3095
eV/atom
Corrected total energy
-17.6609
eV
Raw total energy
-17.6609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Sm3Hg4 Sm3Hg5 DyHg

Computed at

2023-10-16 00:29:37

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: agm005846331).

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 agm005846331
data_agm005846331
_cell_length_a     5.13848
_cell_length_b     5.13848
_cell_length_c     9.34296
_cell_angle_alpha  74.03846
_cell_angle_beta   74.03845
_cell_angle_gamma  60.00000
_cell_volume       202.58475
_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 0.75589 0.75589 0.73234 1.00000
  Sm2 Sm 0.24411 0.24411 0.26766 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87364 0.87364 0.37907 1.00000
  Hg2 Hg 0.12636 0.12636 0.62093 1.00000
  Hg3 Hg 0.62791 0.62791 0.11628 1.00000
  Hg4 Hg 0.37209 0.37209 0.88372 1.00000
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