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Ce5DyPb4

Alexandria ALEX

Alex-ID: agm003654875 · Space group: C2/m (#12)

Basic Information

Formula
Ce5DyPb4
Alex-ID
agm003654875
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.44
ų
Cell a
4.7949
Å
Cell b
8.2043
Å
Cell c
9.8559
Å
α angle
124.46
°
β angle
104.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5DyPb4
Ce
5.00 · 50.0%
Dy
1.00 · 10.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.3131
eV/atom
Corrected total energy
-52.2379
eV
Raw total energy
-52.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
25.5776
Total magnetisation
5.1785
μB

Additional Information

Prototype ID

AB4C5_178_spg12

Decomposition

Ce2Pb Ce5Pb4 Dy5Pb3

Computed at

2022-04-06 10:32:40.999042

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: agm003654875).

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 agm003654875
data_agm003654875
_cell_length_a     4.79489
_cell_length_b     8.20430
_cell_length_c     9.85585
_cell_angle_alpha  124.46248
_cell_angle_beta   104.07850
_cell_angle_gamma  90.00000
_cell_volume       305.44236
_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
  Ce1 Ce 0.72640 0.57230 0.45280 1.00000
  Ce2 Ce 0.87310 0.20094 0.74620 1.00000
  Ce3 Ce 0.12690 0.79906 0.25380 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Ce5 Ce 0.27360 0.42770 0.54720 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.31665 0.90000 0.63331 1.00000
  Pb2 Pb 0.92805 0.66763 0.85610 1.00000
  Pb3 Pb 0.68335 0.10000 0.36669 1.00000
  Pb4 Pb 0.07195 0.33237 0.14390 1.00000
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