Navigation

HEAS Data Platform · Materials Science Database

Pr7Y12Cd

Alexandria ALEX

Alex-ID: agm005805218 · Space group: R-3 (#148)

Basic Information

Formula
Pr7Y12Cd
Alex-ID
agm005805218
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
690.48
ų
Cell a
8.8387
Å
Cell b
8.8387
Å
Cell c
8.8387
Å
α angle
89.75
°
β angle
89.75
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Y12Cd
Pr
7.00 · 35.0%
Y
12.00 · 60.0%
Cd
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2082
eV/atom
Formation energy
0.1650
eV/atom
Corrected total energy
-108.6674
eV
Raw total energy
-108.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
34.1235
Total magnetisation
0.2187
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Y2Cd PrY2 Pr

Computed at

2023-07-16 12:15:18.268771

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: agm005805218).

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 agm005805218
data_agm005805218
_cell_length_a     8.83870
_cell_length_b     8.83870
_cell_length_c     8.83870
_cell_angle_alpha  89.75135
_cell_angle_beta   89.75135
_cell_angle_gamma  89.75134
_cell_volume       690.48364
_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 0.21682 0.60682 0.76578 1.00000
  Pr2 Pr 0.39318 0.23422 0.78318 1.00000
  Pr3 Pr 0.23422 0.78318 0.39318 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.76578 0.21682 0.60682 1.00000
  Pr6 Pr 0.60682 0.76578 0.21682 1.00000
  Pr7 Pr 0.78318 0.39318 0.23422 1.00000
  Y1 Y 0.00308 0.32828 0.89616 1.00000
  Y2 Y 0.67172 0.10384 0.99692 1.00000
  Y3 Y 0.45825 0.12068 0.33953 1.00000
  Y4 Y 0.87932 0.66047 0.54175 1.00000
  Y5 Y 0.10384 0.99692 0.67172 1.00000
  Y6 Y 0.66047 0.54175 0.87932 1.00000
  Y7 Y 0.33953 0.45825 0.12068 1.00000
  Y8 Y 0.89616 0.00308 0.32828 1.00000
  Y9 Y 0.12068 0.33953 0.45825 1.00000
  Y10 Y 0.54175 0.87932 0.66047 1.00000
  Y11 Y 0.32828 0.89616 0.00308 1.00000
  Y12 Y 0.99692 0.67172 0.10384 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link