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Pr7Er12Cd

Alexandria ALEX

Alex-ID: agm005805860 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr7Er12Cd
Alex-ID
agm005805860
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
665.83
ų
Cell a
8.7332
Å
Cell b
8.7332
Å
Cell c
8.7332
Å
α angle
89.11
°
β angle
89.11
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Er12Cd
Pr
7.00 · 35.0%
Er
12.00 · 60.0%
Cd
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2200
eV/atom
Formation energy
0.1859
eV/atom
Corrected total energy
-85.4482
eV
Raw total energy
-85.4482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5173
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Er2Cd Pr2Er7 Pr

Computed at

2023-07-20 15:15:01.782016

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: agm005805860).

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 agm005805860
data_agm005805860
_cell_length_a     8.73320
_cell_length_b     8.73320
_cell_length_c     8.73320
_cell_angle_alpha  89.10946
_cell_angle_beta   89.10948
_cell_angle_gamma  89.10947
_cell_volume       665.83129
_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 0.21424 0.62483 0.77287 1.00000
  Pr2 Pr 0.37517 0.22713 0.78576 1.00000
  Pr3 Pr 0.22713 0.78576 0.37517 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.77287 0.21424 0.62483 1.00000
  Pr6 Pr 0.62483 0.77287 0.21424 1.00000
  Pr7 Pr 0.78576 0.37517 0.22713 1.00000
  Er1 Er 0.00753 0.33186 0.89178 1.00000
  Er2 Er 0.66814 0.10822 0.99247 1.00000
  Er3 Er 0.46188 0.12231 0.34052 1.00000
  Er4 Er 0.87769 0.65948 0.53812 1.00000
  Er5 Er 0.10822 0.99247 0.66814 1.00000
  Er6 Er 0.65948 0.53812 0.87769 1.00000
  Er7 Er 0.34052 0.46188 0.12231 1.00000
  Er8 Er 0.89178 0.00753 0.33186 1.00000
  Er9 Er 0.12231 0.34052 0.46188 1.00000
  Er10 Er 0.53812 0.87769 0.65948 1.00000
  Er11 Er 0.33186 0.89178 0.00753 1.00000
  Er12 Er 0.99247 0.66814 0.10822 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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