Navigation

HEAS Data Platform · Materials Science Database

Dy5Sc2Pb5

Alexandria ALEX

Alex-ID: agm003374468 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Sc2Pb5
Alex-ID
agm003374468
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.11
ų
Cell a
4.7288
Å
Cell b
6.7664
Å
Cell c
12.9911
Å
α angle
114.54
°
β angle
90.00
°
γ angle
110.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Sc2Pb5
Dy
5.00 · 41.7%
Sc
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-0.3313
eV/atom
Corrected total energy
-58.1985
eV
Raw total energy
-58.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Dy4Sc2Pb5 Dy3Sc2Pb3 Dy5Pb3

Computed at

2022-02-08 21:35:44.080400

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: agm003374468).

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 agm003374468
data_agm003374468
_cell_length_a     4.72876
_cell_length_b     6.76642
_cell_length_c     12.99108
_cell_angle_alpha  114.54068
_cell_angle_beta   90.00000
_cell_angle_gamma  110.45234
_cell_volume       349.11376
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.65871 0.31742 0.01420 1.00000
  Dy3 Dy 0.68141 0.36283 0.29713 1.00000
  Dy4 Dy 0.31859 0.63717 0.70287 1.00000
  Dy5 Dy 0.34129 0.68258 0.98580 1.00000
  Sc1 Sc 0.05380 0.10760 0.79057 1.00000
  Sc2 Sc 0.94620 0.89240 0.20943 1.00000
  Pb1 Pb 0.13470 0.26940 0.44066 1.00000
  Pb2 Pb 0.69352 0.38704 0.78187 1.00000
  Pb3 Pb 0.30648 0.61296 0.21813 1.00000
  Pb4 Pb 0.86530 0.73060 0.55934 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link