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Dy4InAg7

Alexandria ALEX

Alex-ID: agm003666852 · Space group: C2/m (#12)

Basic Information

Formula
Dy4InAg7
Alex-ID
agm003666852
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.64
ų
Cell a
5.1641
Å
Cell b
8.4051
Å
Cell c
7.6497
Å
α angle
66.94
°
β angle
70.27
°
γ angle
72.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4InAg7
Dy
4.00 · 33.3%
In
1.00 · 8.3%
Ag
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1945
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-42.8516
eV
Raw total energy
-42.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.7309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

DyInAg DyAg2

Computed at

2022-04-08 14:45:39.123275

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: agm003666852).

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 agm003666852
data_agm003666852
_cell_length_a     5.16410
_cell_length_b     8.40505
_cell_length_c     7.64975
_cell_angle_alpha  66.93987
_cell_angle_beta   70.27331
_cell_angle_gamma  72.10932
_cell_volume       281.64226
_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 0.56281 0.26632 0.60805 1.00000
  Dy2 Dy 0.43719 0.73368 0.39195 1.00000
  Dy3 Dy 0.73411 0.75703 0.77475 1.00000
  Dy4 Dy 0.26589 0.24297 0.22525 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.80253 0.01330 0.38164 1.00000
  Ag2 Ag 0.19747 0.98670 0.61836 1.00000
  Ag3 Ag 0.06741 0.60245 0.26273 1.00000
  Ag4 Ag 0.93259 0.39755 0.73727 1.00000
  Ag5 Ag 0.30330 0.54907 0.84433 1.00000
  Ag6 Ag 0.50000 0.00000 0.00000 1.00000
  Ag7 Ag 0.69670 0.45093 0.15567 1.00000
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