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DyCd3Ag7

Alexandria ALEX

Alex-ID: agm003582012 · Space group: C2/m (#12)

Basic Information

Formula
DyCd3Ag7
Alex-ID
agm003582012
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.68
ų
Cell a
5.6301
Å
Cell b
7.5737
Å
Cell c
7.5737
Å
α angle
79.37
°
β angle
120.11
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCd3Ag7
Dy
1.00 · 9.1%
Cd
3.00 · 27.3%
Ag
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
0.0868
eV/atom
Corrected total energy
-26.3783
eV
Raw total energy
-26.3783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.7913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_117_spg12

Decomposition

DyCdAg2 CdAg3 CdAg

Computed at

2022-04-02 20:59:13.079271

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: agm003582012).

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 agm003582012
data_agm003582012
_cell_length_a     5.63006
_cell_length_b     7.57368
_cell_length_c     7.57368
_cell_angle_alpha  79.37270
_cell_angle_beta   120.11263
_cell_angle_gamma  120.11263
_cell_volume       240.67846
_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 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.78752 0.21248 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00000 0.21248 0.78752 1.00000
  Ag1 Ag 0.38833 0.21282 0.21282 1.00000
  Ag2 Ag 0.31393 0.04482 0.57735 1.00000
  Ag3 Ag 0.68607 0.42265 0.95518 1.00000
  Ag4 Ag 0.31393 0.57735 0.04482 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
  Ag6 Ag 0.68607 0.95518 0.42265 1.00000
  Ag7 Ag 0.61167 0.78718 0.78718 1.00000
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