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Sm3DyHg

Alexandria ALEX

Alex-ID: agm005776499 · Space group: C2/m (#12)

Basic Information

Formula
Sm3DyHg
Alex-ID
agm005776499
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.93
ų
Cell a
3.7215
Å
Cell b
5.5640
Å
Cell c
15.0831
Å
α angle
89.85
°
β angle
97.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyHg
Sm
6.00 · 60.0%
Dy
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.1659
eV/atom
Corrected total energy
-39.9290
eV
Raw total energy
-39.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
12.7955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Sm2Hg Dy2Hg Sm

Computed at

2023-07-05 20:59:00.273461

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: agm005776499).

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 agm005776499
data_agm005776499
_cell_length_a     3.72145
_cell_length_b     5.56400
_cell_length_c     15.08310
_cell_angle_alpha  89.84806
_cell_angle_beta   97.08634
_cell_angle_gamma  90.00000
_cell_volume       309.92640
_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 0.04839 0.25625 0.09678 1.00000
  Sm2 Sm 0.95161 0.74375 0.90322 1.00000
  Sm3 Sm 0.33879 0.74853 0.67757 1.00000
  Sm4 Sm 0.66121 0.25147 0.32243 1.00000
  Sm5 Sm 0.12913 0.75269 0.25826 1.00000
  Sm6 Sm 0.87087 0.24731 0.74174 1.00000
  Dy1 Dy 0.73325 0.75040 0.46651 1.00000
  Dy2 Dy 0.26675 0.24960 0.53349 1.00000
  Hg1 Hg 0.54099 0.75887 0.08198 1.00000
  Hg2 Hg 0.45901 0.24113 0.91802 1.00000
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