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Dy4Sc3Ag2

Alexandria ALEX

Alex-ID: agm012159453 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Sc3Ag2
Alex-ID
agm012159453
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.93
ų
Cell a
6.4236
Å
Cell b
6.4236
Å
Cell c
7.9680
Å
α angle
77.91
°
β angle
77.91
°
γ angle
46.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sc3Ag2
Dy
4.00 · 44.4%
Sc
3.00 · 33.3%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-43.6000
eV
Raw total energy
-43.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2495
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B3C4_35_spg12

Decomposition

Dy Sc DyAg

Computed at

2024-07-13 10:17:34.020248

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: agm012159453).

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 agm012159453
data_agm012159453
_cell_length_a     6.42364
_cell_length_b     6.42364
_cell_length_c     7.96803
_cell_angle_alpha  77.90969
_cell_angle_beta   77.90969
_cell_angle_gamma  46.42458
_cell_volume       231.92641
_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 0.34104 0.34104 0.45854 1.00000
  Dy2 Dy 0.87598 0.87598 0.15208 1.00000
  Dy3 Dy 0.12402 0.12402 0.84792 1.00000
  Dy4 Dy 0.65896 0.65896 0.54146 1.00000
  Sc1 Sc 0.58402 0.58402 0.14599 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.41598 0.41598 0.85401 1.00000
  Ag1 Ag 0.80444 0.80444 0.80210 1.00000
  Ag2 Ag 0.19556 0.19556 0.19790 1.00000
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