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Dy3(ErPb2)2

Alexandria ALEX

Alex-ID: agm005691537 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(ErPb2)2
Alex-ID
agm005691537
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.35
ų
Cell a
4.9557
Å
Cell b
6.8025
Å
Cell c
8.5049
Å
α angle
104.77
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ErPb2)2
Dy
3.00 · 33.3%
Er
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.4167
eV/atom
Corrected total energy
-41.5209
eV
Raw total energy
-41.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Dy2Er3Pb4 Dy5Pb4

Computed at

2023-06-27 00:21:57.960408

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: agm005691537).

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 agm005691537
data_agm005691537
_cell_length_a     4.95566
_cell_length_b     6.80249
_cell_length_c     8.50491
_cell_angle_alpha  104.76943
_cell_angle_beta   106.93826
_cell_angle_gamma  90.00006
_cell_volume       264.35183
_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 0.11426 0.58822 0.22853 1.00000
  Dy2 Dy 0.88574 0.41178 0.77147 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66987 0.06654 0.33973 1.00000
  Er2 Er 0.33013 0.93346 0.66027 1.00000
  Pb1 Pb 0.49010 0.71711 0.98021 1.00000
  Pb2 Pb 0.24603 0.30645 0.49206 1.00000
  Pb3 Pb 0.50990 0.28289 0.01979 1.00000
  Pb4 Pb 0.75397 0.69355 0.50794 1.00000
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