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Pr8CdNi2

Alexandria ALEX

Alex-ID: agm006004012 · Space group: C2/m (#12)

Basic Information

Formula
Pr8CdNi2
Alex-ID
agm006004012
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.74
ų
Cell a
5.6744
Å
Cell b
8.2395
Å
Cell c
8.2395
Å
α angle
116.07
°
β angle
97.71
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8CdNi2
Pr
8.00 · 72.7%
Cd
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.0630
eV/atom
Corrected total energy
-51.4560
eV
Raw total energy
-51.4560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.8045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Pr23Cd4Ni7 Pr15Cd2Ni5 Pr

Computed at

2023-09-27 17:25:14

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: agm006004012).

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 agm006004012
data_agm006004012
_cell_length_a     5.67439
_cell_length_b     8.23953
_cell_length_c     8.23952
_cell_angle_alpha  116.07154
_cell_angle_beta   97.71088
_cell_angle_gamma  97.71088
_cell_volume       334.73525
_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 0.56961 0.33774 0.08496 1.00000
  Pr2 Pr 0.56961 0.08496 0.33774 1.00000
  Pr3 Pr 0.19502 0.39847 0.39847 1.00000
  Pr4 Pr 0.99988 0.24871 0.75469 1.00000
  Pr5 Pr 0.99988 0.75469 0.24871 1.00000
  Pr6 Pr 0.80596 0.60911 0.60911 1.00000
  Pr7 Pr 0.42887 0.92089 0.66771 1.00000
  Pr8 Pr 0.42887 0.66771 0.92089 1.00000
  Cd1 Cd 0.99943 0.00381 0.00381 1.00000
  Ni1 Ni 0.50128 0.70765 0.30020 1.00000
  Ni2 Ni 0.50128 0.30020 0.70765 1.00000
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