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Sm5DyHg3

Alexandria ALEX

Alex-ID: agm003568340 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sm5DyHg3
Alex-ID
agm003568340
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
519.95
ų
Cell a
7.0040
Å
Cell b
9.2586
Å
Cell c
9.2585
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5DyHg3
Sm
10.00 · 55.6%
Dy
2.00 · 11.1%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.2691
eV/atom
Corrected total energy
-63.4523
eV
Raw total energy
-63.4523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.1755
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Sm2Hg Dy2Hg

Computed at

2022-03-25 06:26:32.848074

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: agm003568340).

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 agm003568340
data_agm003568340
_cell_length_a     7.00395
_cell_length_b     9.25862
_cell_length_c     9.25854
_cell_angle_alpha  120.00030
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.94949
_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 0.66667 0.33333 1.00000
  Sm2 Sm 0.50000 0.33333 0.66667 1.00000
  Sm3 Sm 0.00000 0.33333 0.66667 1.00000
  Sm4 Sm 0.50000 0.66667 0.33333 1.00000
  Sm5 Sm 0.75000 0.66519 0.66521 1.00000
  Sm6 Sm 0.75000 0.99998 0.33479 1.00000
  Sm7 Sm 0.75000 0.33482 1.00000 1.00000
  Sm8 Sm 0.25000 0.33481 0.33479 1.00000
  Sm9 Sm 0.25000 0.00002 0.66521 1.00000
  Sm10 Sm 0.25000 0.66518 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.32943 0.32944 1.00000
  Hg2 Hg 0.75000 0.99999 0.67056 1.00000
  Hg3 Hg 0.75000 0.67055 0.00000 1.00000
  Hg4 Hg 0.25000 0.67057 0.67056 1.00000
  Hg5 Hg 0.25000 0.00001 0.32944 1.00000
  Hg6 Hg 0.25000 0.32945 1.00000 1.00000
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