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Pr9Y4Cd11

Alexandria ALEX

Alex-ID: agm005720109 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr9Y4Cd11
Alex-ID
agm005720109
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
691.34
ų
Cell a
3.6098
Å
Cell b
14.3332
Å
Cell c
14.3332
Å
α angle
111.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9Y4Cd11
Pr
9.00 · 37.5%
Y
4.00 · 16.7%
Cd
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.2452
eV/atom
Corrected total energy
-84.9526
eV
Raw total energy
-84.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
25.2107
Total magnetisation
-0.5239
μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

YCd Pr PrCd

Computed at

2023-07-11 14:29:04.800083

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: agm005720109).

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 agm005720109
data_agm005720109
_cell_length_a     3.60983
_cell_length_b     14.33316
_cell_length_c     14.33316
_cell_angle_alpha  111.21536
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       691.34137
_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 0.62864 0.14723 1.00000
  Pr2 Pr 0.50000 0.37136 0.85277 1.00000
  Pr3 Pr 0.50000 0.14723 0.62864 1.00000
  Pr4 Pr 0.50000 0.85277 0.37136 1.00000
  Pr5 Pr 0.50000 0.79144 0.95963 1.00000
  Pr6 Pr 0.50000 0.20856 0.04037 1.00000
  Pr7 Pr 0.50000 0.95963 0.79144 1.00000
  Pr8 Pr 0.50000 0.04037 0.20856 1.00000
  Pr9 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.56014 0.74685 1.00000
  Y2 Y 0.50000 0.43986 0.25315 1.00000
  Y3 Y 0.50000 0.74685 0.56014 1.00000
  Y4 Y 0.50000 0.25315 0.43986 1.00000
  Cd1 Cd 0.00000 0.58402 0.94241 1.00000
  Cd2 Cd 0.00000 0.41598 0.05759 1.00000
  Cd3 Cd 0.00000 0.94241 0.58402 1.00000
  Cd4 Cd 0.00000 0.05759 0.41598 1.00000
  Cd5 Cd 0.00000 0.63558 0.36442 1.00000
  Cd6 Cd 0.00000 0.36442 0.63558 1.00000
  Cd7 Cd 0.00000 0.83378 0.16622 1.00000
  Cd8 Cd 0.00000 0.16622 0.83378 1.00000
  Cd9 Cd 0.00000 0.00000 0.00000 1.00000
  Cd10 Cd 0.00000 0.74115 0.74115 1.00000
  Cd11 Cd 0.00000 0.25885 0.25885 1.00000
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