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SmDy5Hg2

Alexandria ALEX

Alex-ID: agm003480945 · Space group: Immm (#71)

Basic Information

Formula
SmDy5Hg2
Alex-ID
agm003480945
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
235.17
ų
Cell a
3.7294
Å
Cell b
8.2263
Å
Cell c
8.2263
Å
α angle
76.76
°
β angle
76.90
°
γ angle
76.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy5Hg2
Sm
1.00 · 12.5%
Dy
5.00 · 62.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.1503
eV/atom
Corrected total energy
-29.6662
eV
Raw total energy
-29.6662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.7460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Sm3Dy5 Dy2Hg Sm

Computed at

2022-02-23 03:39:40.609176

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: agm003480945).

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 agm003480945
data_agm003480945
_cell_length_a     3.72944
_cell_length_b     8.22627
_cell_length_c     8.22627
_cell_angle_alpha  76.75627
_cell_angle_beta   76.89840
_cell_angle_gamma  76.89840
_cell_volume       235.17036
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.63719 0.58642 0.13920 1.00000
  Dy3 Dy 0.36281 0.41358 0.86080 1.00000
  Dy4 Dy 0.36281 0.86080 0.41358 1.00000
  Dy5 Dy 0.63719 0.13920 0.58642 1.00000
  Hg1 Hg 0.73689 0.76311 0.76311 1.00000
  Hg2 Hg 0.26311 0.23689 0.23689 1.00000
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