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Sm5DyAg6

Alexandria ALEX

Alex-ID: agm062074879 · Space group: Immm (#71)

Basic Information

Formula
Sm5DyAg6
Alex-ID
agm062074879
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.22
ų
Cell a
9.0667
Å
Cell b
9.0667
Å
Cell c
5.2366
Å
α angle
73.20
°
β angle
73.20
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5DyAg6
Sm
5.00 · 41.7%
Dy
1.00 · 8.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.2827
eV/atom
Corrected total energy
-48.7216
eV
Raw total energy
-48.7216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
7.5005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sm4DyAg5 SmAg

Computed at

2024-11-09 09:34:39.921062

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: agm062074879).

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 agm062074879
data_agm062074879
_cell_length_a     9.06674
_cell_length_b     9.06674
_cell_length_c     5.23658
_cell_angle_alpha  73.19915
_cell_angle_beta   73.19915
_cell_angle_gamma  119.99601
_cell_volume       304.21902
_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 0.16777 0.83223 0.00000 1.00000
  Sm2 Sm 0.33424 0.66576 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66576 0.33424 0.50000 1.00000
  Sm5 Sm 0.83223 0.16777 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.59038 0.91884 0.74538 1.00000
  Ag2 Ag 0.08116 0.40962 0.25462 1.00000
  Ag3 Ag 0.75893 0.75893 0.24112 1.00000
  Ag4 Ag 0.24107 0.24107 0.75888 1.00000
  Ag5 Ag 0.91884 0.59038 0.74538 1.00000
  Ag6 Ag 0.40962 0.08116 0.25462 1.00000
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