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Dy3Al7Ag4

Alexandria ALEX

Alex-ID: agm009690893 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Al7Ag4
Alex-ID
agm009690893
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.06
ų
Cell a
8.3604
Å
Cell b
8.3604
Å
Cell c
9.8035
Å
α angle
54.17
°
β angle
54.17
°
γ angle
30.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Al7Ag4
Dy
3.00 · 21.4%
Al
7.00 · 50.0%
Ag
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.3687
eV/atom
Corrected total energy
-56.5971
eV
Raw total energy
-56.5971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
5.1380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Dy2(AlAg)5 Dy3Al5Ag6 Dy3Al7Ag2

Computed at

2024-04-21 06:39:36.390077

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: agm009690893).

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 agm009690893
data_agm009690893
_cell_length_a     8.36037
_cell_length_b     8.36037
_cell_length_c     9.80348
_cell_angle_alpha  54.17430
_cell_angle_beta   54.17430
_cell_angle_gamma  30.32011
_cell_volume       275.05576
_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
  Dy1 Dy 0.30835 0.30835 0.68993 1.00000
  Dy2 Dy 0.69165 0.69165 0.31007 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33222 0.33222 0.03265 1.00000
  Al2 Al 0.50005 0.50005 0.29775 1.00000
  Al3 Al 0.85842 0.85842 0.41894 1.00000
  Al4 Al 0.66778 0.66778 0.96735 1.00000
  Al5 Al 0.14158 0.14158 0.58106 1.00000
  Al6 Al 0.00000 0.00000 0.50000 1.00000
  Al7 Al 0.49995 0.49995 0.70225 1.00000
  Ag1 Ag 0.65819 0.65819 0.71190 1.00000
  Ag2 Ag 0.34181 0.34181 0.28810 1.00000
  Ag3 Ag 0.86743 0.86743 0.85581 1.00000
  Ag4 Ag 0.13257 0.13257 0.14419 1.00000
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