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SmDy(HoAg2)2

Alexandria ALEX

Alex-ID: agm017253131 · Space group: R-3m (#166)

Basic Information

Formula
SmDy(HoAg2)2
Alex-ID
agm017253131
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.18
ų
Cell a
8.9484
Å
Cell b
8.9484
Å
Cell c
8.9484
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(HoAg2)2
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Ho
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3130
eV/atom
Corrected total energy
-32.3935
eV
Raw total energy
-32.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
4.4532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_936_spg5

Decomposition

Sm4DyAg5 SmHo4Ag5 SmDy4Ag5

Computed at

2025-01-14 05:53:20

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: agm017253131).

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 agm017253131
data_agm017253131
_cell_length_a     8.94836
_cell_length_b     8.94836
_cell_length_c     8.94836
_cell_angle_alpha  33.47853
_cell_angle_beta   33.47853
_cell_angle_gamma  33.47853
_cell_volume       194.17951
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.24944 0.24944 0.24944 1.00000
  Ho2 Ho 0.75056 0.75056 0.75056 1.00000
  Ag1 Ag 0.87369 0.87369 0.87369 1.00000
  Ag2 Ag 0.62338 0.62338 0.62338 1.00000
  Ag3 Ag 0.12631 0.12631 0.12631 1.00000
  Ag4 Ag 0.37662 0.37662 0.37662 1.00000
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