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Dy3InPb2

Alexandria ALEX

Alex-ID: agm005753016 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Dy3InPb2
Alex-ID
agm005753016
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
688.89
ų
Cell a
4.7240
Å
Cell b
11.5662
Å
Cell c
12.6080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3InPb2
Dy
12.00 · 50.0%
In
4.00 · 16.7%
Pb
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-105.1409
eV
Raw total energy
-105.1409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
14.7809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

Dy5Pb4 Dy3In5 DyIn3

Computed at

2023-08-18 11:20:16.887695

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: agm005753016).

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 agm005753016
data_agm005753016
_cell_length_a     4.72404
_cell_length_b     11.56620
_cell_length_c     12.60798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       688.88951
_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 0.25000 0.37552 0.03208 1.00000
  Dy2 Dy 0.75000 0.62448 0.96792 1.00000
  Dy3 Dy 0.75000 0.87552 0.46792 1.00000
  Dy4 Dy 0.25000 0.12448 0.53208 1.00000
  Dy5 Dy 0.25000 0.68028 0.20053 1.00000
  Dy6 Dy 0.75000 0.31972 0.79947 1.00000
  Dy7 Dy 0.75000 0.18028 0.29947 1.00000
  Dy8 Dy 0.25000 0.81972 0.70053 1.00000
  Dy9 Dy 0.25000 0.42028 0.35680 1.00000
  Dy10 Dy 0.75000 0.57972 0.64320 1.00000
  Dy11 Dy 0.75000 0.92028 0.14320 1.00000
  Dy12 Dy 0.25000 0.07972 0.85680 1.00000
  In1 In 0.25000 0.13878 0.14940 1.00000
  In2 In 0.75000 0.86122 0.85060 1.00000
  In3 In 0.75000 0.63878 0.35060 1.00000
  In4 In 0.25000 0.36122 0.64940 1.00000
  Pb1 Pb 0.25000 0.67104 0.49635 1.00000
  Pb2 Pb 0.75000 0.32896 0.50365 1.00000
  Pb3 Pb 0.75000 0.17104 0.00365 1.00000
  Pb4 Pb 0.25000 0.82896 0.99635 1.00000
  Pb5 Pb 0.25000 0.96001 0.32223 1.00000
  Pb6 Pb 0.75000 0.03999 0.67777 1.00000
  Pb7 Pb 0.75000 0.46001 0.17777 1.00000
  Pb8 Pb 0.25000 0.53999 0.82223 1.00000
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