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Sm2DyAg3

Alexandria ALEX

Alex-ID: agm019299796 · Space group: Imma (#74)

Basic Information

Formula
Sm2DyAg3
Alex-ID
agm019299796
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
301.02
ų
Cell a
9.0378
Å
Cell b
9.0378
Å
Cell c
9.0378
Å
α angle
146.49
°
β angle
131.80
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyAg3
Sm
4.00 · 33.3%
Dy
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.2889
eV/atom
Corrected total energy
-48.6758
eV
Raw total energy
-48.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.5137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Sm4DyAg5 SmDy4Ag5

Computed at

2024-11-09 09:26:32.691415

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: agm019299796).

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 agm019299796
data_agm019299796
_cell_length_a     9.03777
_cell_length_b     9.03777
_cell_length_c     9.03777
_cell_angle_alpha  146.49323
_cell_angle_beta   131.80300
_cell_angle_gamma  59.97406
_cell_volume       301.01691
_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 0.58233 0.83233 0.75000 1.00000
  Sm2 Sm 0.25174 0.50174 0.75000 1.00000
  Sm3 Sm 0.41767 0.16767 0.25000 1.00000
  Sm4 Sm 0.74826 0.49826 0.25000 1.00000
  Dy1 Dy 0.91579 0.16579 0.75000 1.00000
  Dy2 Dy 0.08421 0.83421 0.25000 1.00000
  Ag1 Ag 0.84421 0.33116 0.51305 1.00000
  Ag2 Ag 0.68189 0.66884 0.01305 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
  Ag4 Ag 0.15579 0.66884 0.48695 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Ag6 Ag 0.31811 0.33116 0.98695 1.00000
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