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PrCd9Cu2

Alexandria ALEX

Alex-ID: agm005912759 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
PrCd9Cu2
Alex-ID
agm005912759
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
509.24
ų
Cell a
7.4236
Å
Cell b
9.0761
Å
Cell c
9.0761
Å
α angle
80.37
°
β angle
65.86
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd9Cu2
Pr
2.00 · 8.3%
Cd
18.00 · 75.0%
Cu
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.1038
eV/atom
Corrected total energy
-45.3233
eV
Raw total energy
-45.3233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_2_spg141

Decomposition

PrCd11 Pr11Cd45 Cu

Computed at

2023-07-24 07:24:36.459666

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: agm005912759).

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 agm005912759
data_agm005912759
_cell_length_a     7.42357
_cell_length_b     9.07606
_cell_length_c     9.07606
_cell_angle_alpha  80.37191
_cell_angle_beta   65.86019
_cell_angle_gamma  65.86019
_cell_volume       509.23864
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.25000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00393 0.92296 0.68121 1.00000
  Cd4 Cd 0.60810 0.07704 0.31879 1.00000
  Cd5 Cd 0.67689 0.18121 0.57704 1.00000
  Cd6 Cd 0.43514 0.81879 0.42296 1.00000
  Cd7 Cd 0.74607 0.81879 0.57704 1.00000
  Cd8 Cd 0.14190 0.18121 0.42296 1.00000
  Cd9 Cd 0.07311 0.92296 0.31879 1.00000
  Cd10 Cd 0.31486 0.07704 0.68121 1.00000
  Cd11 Cd 0.74607 0.57704 0.81879 1.00000
  Cd12 Cd 0.14190 0.42296 0.18121 1.00000
  Cd13 Cd 0.07311 0.31879 0.92296 1.00000
  Cd14 Cd 0.31486 0.68121 0.07704 1.00000
  Cd15 Cd 0.00393 0.68121 0.92296 1.00000
  Cd16 Cd 0.60810 0.31879 0.07704 1.00000
  Cd17 Cd 0.67689 0.57704 0.18121 1.00000
  Cd18 Cd 0.43514 0.42296 0.81879 1.00000
  Cu1 Cu 0.87500 0.25000 0.75000 1.00000
  Cu2 Cu 0.87500 0.75000 0.25000 1.00000
  Cu3 Cu 0.87500 0.25000 0.25000 1.00000
  Cu4 Cu 0.37500 0.75000 0.75000 1.00000
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