Navigation

HEAS Data Platform · Materials Science Database

CePr4Cd5

Alexandria ALEX

Alex-ID: agm003642116 · Space group: P4/mmm (#123)

Basic Information

Formula
CePr4Cd5
Alex-ID
agm003642116
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
290.62
ų
Cell a
3.8707
Å
Cell b
3.8707
Å
Cell c
19.3971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4Cd5
Ce
1.00 · 10.0%
Pr
4.00 · 40.0%
Cd
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-32.3860
eV
Raw total energy
-32.3860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.1665
Total magnetisation
3.0592
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

PrCd2 PrCd Ce

Computed at

2022-04-06 08:00:10.111158

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: agm003642116).

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 agm003642116
data_agm003642116
_cell_length_a     3.87073
_cell_length_b     3.87073
_cell_length_c     19.39712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.61867
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.19890 1.00000
  Pr2 Pr 0.00000 0.00000 0.39942 1.00000
  Pr3 Pr 0.00000 0.00000 0.60058 1.00000
  Pr4 Pr 0.00000 0.00000 0.80110 1.00000
  Cd1 Cd 0.50000 0.50000 0.09874 1.00000
  Cd2 Cd 0.50000 0.50000 0.29937 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.70063 1.00000
  Cd5 Cd 0.50000 0.50000 0.90126 1.00000
Get direct link