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Pr4CdCo2

Alexandria ALEX

Alex-ID: agm003458465 · Space group: Cc (#9)

Basic Information

Formula
Pr4CdCo2
Alex-ID
agm003458465
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
366.44
ų
Cell a
7.0418
Å
Cell b
6.9546
Å
Cell c
8.8339
Å
α angle
107.19
°
β angle
107.57
°
γ angle
104.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CdCo2
Pr
8.00 · 57.1%
Cd
2.00 · 14.3%
Co
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.0327
eV/atom
Corrected total energy
-69.0709
eV
Raw total energy
-69.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
14.4652
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Pr4CdCo PrCd PrCo

Computed at

2022-02-16 17:26:13.450314

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: agm003458465).

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 agm003458465
data_agm003458465
_cell_length_a     7.04176
_cell_length_b     6.95459
_cell_length_c     8.83394
_cell_angle_alpha  107.19438
_cell_angle_beta   107.56564
_cell_angle_gamma  104.21356
_cell_volume       366.43503
_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 0.00442 0.22151 0.40364 1.00000
  Pr2 Pr 0.44180 0.50547 0.28674 1.00000
  Pr3 Pr 0.88145 0.65135 0.67851 1.00000
  Pr4 Pr 0.71389 0.13015 0.67858 1.00000
  Pr5 Pr 0.40557 0.96877 0.21333 1.00000
  Pr6 Pr 0.28533 0.20159 0.82173 1.00000
  Pr7 Pr 0.45280 0.72266 0.82119 1.00000
  Pr8 Pr 0.85083 0.56790 0.09638 1.00000
  Cd1 Cd 0.19428 0.81008 0.48052 1.00000
  Cd2 Cd 0.96356 0.07867 0.01947 1.00000
  Co1 Co 0.46464 0.33341 0.56100 1.00000
  Co2 Co 0.80875 0.85789 0.42975 1.00000
  Co3 Co 0.62913 0.17824 0.07030 1.00000
  Co4 Co 0.15356 0.52231 0.93886 1.00000
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