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Sm3Dy2Hg3

Alexandria ALEX

Alex-ID: agm003329293 · Space group: Immm (#71)

Basic Information

Formula
Sm3Dy2Hg3
Alex-ID
agm003329293
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.08
ų
Cell a
3.7607
Å
Cell b
5.4131
Å
Cell c
11.6316
Å
α angle
103.46
°
β angle
99.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2Hg3
Sm
3.00 · 37.5%
Dy
2.00 · 25.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.3315
eV/atom
Corrected total energy
-27.1126
eV
Raw total energy
-27.1126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
10.3526
Total magnetisation
0.3972
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Sm2Hg Dy2Hg SmHg

Computed at

2022-01-23 00:47:30.663991

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: agm003329293).

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 agm003329293
data_agm003329293
_cell_length_a     3.76070
_cell_length_b     5.41313
_cell_length_c     11.63163
_cell_angle_alpha  103.45549
_cell_angle_beta   99.30316
_cell_angle_gamma  90.00000
_cell_volume       227.08358
_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 0.62209 0.62209 0.24418 1.00000
  Sm2 Sm 0.37791 0.37791 0.75582 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.73302 0.23302 0.46605 1.00000
  Dy2 Dy 0.26698 0.76698 0.53395 1.00000
  Hg1 Hg 0.12104 0.12104 0.24207 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.87896 0.87896 0.75793 1.00000
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