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Dy4IrPb3

Alexandria ALEX

Alex-ID: agm005994408 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy4IrPb3
Alex-ID
agm005994408
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
210.27
ų
Cell a
3.5180
Å
Cell b
3.5180
Å
Cell c
16.9903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4IrPb3
Pb
3.00 · 37.5%
Ir
1.00 · 12.5%
Dy
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.5514
eV/atom
Corrected total energy
-42.8120
eV
Raw total energy
-42.8120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Dy2IrPb DyPb

Computed at

2023-09-24 03:52:38.794878

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: agm005994408).

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 agm005994408
data_agm005994408
_cell_length_a     3.51796
_cell_length_b     3.51796
_cell_length_c     16.99026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.27260
_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
  Pb1 Pb 0.50000 0.50000 0.23563 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.76437 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.90381 1.00000
  Dy2 Dy 0.00000 0.00000 0.09619 1.00000
  Dy3 Dy 0.00000 0.00000 0.36668 1.00000
  Dy4 Dy 0.00000 0.00000 0.63332 1.00000
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