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Dy2Sc3Pb4

Alexandria ALEX

Alex-ID: agm005684201 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Sc3Pb4
Alex-ID
agm005684201
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
476.49
ų
Cell a
7.8607
Å
Cell b
8.0971
Å
Cell c
8.0479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Sc3Pb4
Dy
4.00 · 22.2%
Sc
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5160
eV/atom
Corrected total energy
-95.3590
eV
Raw total energy
-95.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5786
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Dy2Sc3Pb4

Computed at

2023-06-28 05:06:58.128419

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: agm005684201).

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 agm005684201
data_agm005684201
_cell_length_a     7.86071
_cell_length_b     8.09712
_cell_length_c     8.04794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.53535
_cell_volume       476.48537
_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 0.55223 0.19199 0.32027 1.00000
  Dy2 Dy 0.94777 0.80801 0.82027 1.00000
  Dy3 Dy 0.44777 0.80801 0.67973 1.00000
  Dy4 Dy 0.05223 0.19199 0.17973 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.73885 0.24627 0.84512 1.00000
  Sc4 Sc 0.76115 0.75373 0.34512 1.00000
  Sc5 Sc 0.26115 0.75373 0.15488 1.00000
  Sc6 Sc 0.23885 0.24627 0.65488 1.00000
  Pb1 Pb 0.83191 0.08826 0.54413 1.00000
  Pb2 Pb 0.66809 0.91174 0.04413 1.00000
  Pb3 Pb 0.16809 0.91174 0.45587 1.00000
  Pb4 Pb 0.33191 0.08826 0.95587 1.00000
  Pb5 Pb 0.85706 0.49575 0.14307 1.00000
  Pb6 Pb 0.64294 0.50425 0.64307 1.00000
  Pb7 Pb 0.14294 0.50425 0.85693 1.00000
  Pb8 Pb 0.35706 0.49575 0.35693 1.00000
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