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Dy2PtPb

Alexandria ALEX

Alex-ID: agm069854938 · Space group: Pnma (#62)

Basic Information

Formula
Dy2PtPb
Alex-ID
agm069854938
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
423.91
ų
Cell a
7.6138
Å
Cell b
7.6472
Å
Cell c
7.2807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PtPb
Dy
8.00 · 50.0%
Pt
4.00 · 25.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.8384
eV/atom
Corrected total energy
-89.4291
eV
Raw total energy
-89.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
10.2317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

DyPt DyPb

Computed at

2024-12-10 17:37:11

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: agm069854938).

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 agm069854938
data_agm069854938
_cell_length_a     7.61380
_cell_length_b     7.64720
_cell_length_c     7.28073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.91451
_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 0.32633 0.32044 0.50379 1.00000
  Dy2 Dy 0.82633 0.17956 0.99621 1.00000
  Dy3 Dy 0.67367 0.67956 0.00379 1.00000
  Dy4 Dy 0.17367 0.82044 0.49621 1.00000
  Dy5 Dy 0.67367 0.67956 0.49621 1.00000
  Dy6 Dy 0.17367 0.82044 0.00379 1.00000
  Dy7 Dy 0.32633 0.32044 0.99621 1.00000
  Dy8 Dy 0.82633 0.17956 0.50379 1.00000
  Pt1 Pt 0.60754 0.39707 0.75000 1.00000
  Pt2 Pt 0.10754 0.10293 0.75000 1.00000
  Pt3 Pt 0.39246 0.60293 0.25000 1.00000
  Pt4 Pt 0.89246 0.89707 0.25000 1.00000
  Pb1 Pb 0.50532 0.99215 0.75000 1.00000
  Pb2 Pb 0.00532 0.50785 0.75000 1.00000
  Pb3 Pb 0.49468 0.00785 0.25000 1.00000
  Pb4 Pb 0.99468 0.49215 0.25000 1.00000
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