Navigation

HEAS Data Platform · Materials Science Database

Pr8CdCo2

Alexandria ALEX

Alex-ID: agm012336040 · Space group: P-1 (#2)

Basic Information

Formula
Pr8CdCo2
Alex-ID
agm012336040
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.03
ų
Cell a
5.9460
Å
Cell b
6.9370
Å
Cell c
8.7003
Å
α angle
109.99
°
β angle
97.28
°
γ angle
97.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8CdCo2
Pr
8.00 · 72.7%
Cd
1.00 · 9.1%
Co
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0281
eV/atom
Corrected total energy
-53.7519
eV
Raw total energy
-53.7519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
11.8498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_133_spg12

Decomposition

Pr4Co Pr23Cd4Co7 Pr

Computed at

2024-05-28 17:32:52.287504

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: agm012336040).

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 agm012336040
data_agm012336040
_cell_length_a     5.94598
_cell_length_b     6.93695
_cell_length_c     8.70034
_cell_angle_alpha  109.99480
_cell_angle_beta   97.28460
_cell_angle_gamma  97.16667
_cell_volume       329.02506
_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 0.73986 0.81329 0.12952 1.00000
  Pr2 Pr 0.32117 0.78264 0.39697 1.00000
  Pr3 Pr 0.05100 0.75184 0.77373 1.00000
  Pr4 Pr 0.60294 0.04205 0.81187 1.00000
  Pr5 Pr 0.94218 0.13976 0.55211 1.00000
  Pr6 Pr 0.49409 0.42989 0.58972 1.00000
  Pr7 Pr 0.22439 0.39968 0.96681 1.00000
  Pr8 Pr 0.80609 0.36835 0.23430 1.00000
  Cd1 Cd 0.27277 0.09078 0.18151 1.00000
  Co1 Co 0.76053 0.44539 0.89287 1.00000
  Co2 Co 0.78498 0.73632 0.47058 1.00000
Get direct link