Navigation

HEAS Data Platform · Materials Science Database

Dy4UCr2Pb

Alexandria ALEX

Alex-ID: agm013079097 · Space group: P-4m2 (#115)

Basic Information

Formula
Dy4UCr2Pb
Alex-ID
agm013079097
Elements
4
Sites
16
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
403.72
ų
Cell a
7.2832
Å
Cell b
7.4454
Å
Cell c
7.4452
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4UCr2Pb
Dy
8.00 · 50.0%
U
2.00 · 12.5%
Cr
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4540
eV/atom
Formation energy
0.2745
eV/atom
Corrected total energy
-100.9242
eV
Raw total energy
-100.9242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.9668
Total magnetisation
14.4839
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Dy5Pb3 Dy Cr U

Computed at

2024-07-08 19:47:05.570468

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: agm013079097).

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 agm013079097
data_agm013079097
_cell_length_a     7.28317
_cell_length_b     7.44536
_cell_length_c     7.44521
_cell_angle_alpha  89.99337
_cell_angle_beta   89.98729
_cell_angle_gamma  90.00361
_cell_volume       403.72280
_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 0.76360 0.74349 0.73922 1.00000
  Dy2 Dy 0.23636 0.73904 0.74376 1.00000
  Dy3 Dy 0.76609 0.25491 0.25965 1.00000
  Dy4 Dy 0.23398 0.25940 0.25501 1.00000
  Dy5 Dy 0.23508 0.74074 0.25634 1.00000
  Dy6 Dy 0.23535 0.26109 0.74505 1.00000
  Dy7 Dy 0.76500 0.74510 0.26104 1.00000
  Dy8 Dy 0.76463 0.25665 0.74048 1.00000
  U1 U 0.50008 0.99988 0.99986 1.00000
  U2 U 0.99977 0.99875 0.99842 1.00000
  Cr1 Cr 0.00815 0.00050 0.50323 1.00000
  Cr2 Cr 0.99178 0.50255 0.00056 1.00000
  Cr3 Cr 0.00018 0.49977 0.49972 1.00000
  Cr4 Cr 0.49983 0.49608 0.49498 1.00000
  Pb1 Pb 0.50611 0.50014 0.00248 1.00000
  Pb2 Pb 0.49400 0.00192 0.50018 1.00000
Get direct link