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Dy3Ir2RhPb3

Alexandria ALEX

Alex-ID: agm035229686 · Space group: P-62m (#189)

Basic Information

Formula
Dy3Ir2RhPb3
Alex-ID
agm035229686
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
198.94
ų
Cell a
7.8378
Å
Cell b
7.8378
Å
Cell c
3.7394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ir2RhPb3
Dy
3.00 · 33.3%
Ir
2.00 · 22.2%
Rh
1.00 · 11.1%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.6103
eV/atom
Corrected total energy
-55.5024
eV
Raw total energy
-55.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Dy4Ir2Pb5 DyRhPb DyIr2 Pb

Computed at

2024-12-09 14:24:25

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: agm035229686).

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 agm035229686
data_agm035229686
_cell_length_a     7.83780
_cell_length_b     7.83780
_cell_length_c     3.73940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       198.93904
_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 0.40416 0.00000 0.50000 1.00000
  Dy2 Dy 0.59584 0.59584 0.50000 1.00000
  Dy3 Dy 0.00000 0.40416 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.73328 0.00000 1.00000
  Pb2 Pb 0.26672 0.26672 0.00000 1.00000
  Pb3 Pb 0.73328 0.00000 0.00000 1.00000
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