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La6Pr12Cd

Alexandria ALEX

Alex-ID: agm006123734 · Space group: R-3m (#166)

Basic Information

Formula
La6Pr12Cd
Alex-ID
agm006123734
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
700.06
ų
Cell a
8.9833
Å
Cell b
8.9833
Å
Cell c
8.9833
Å
α angle
98.24
°
β angle
98.24
°
γ angle
98.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr12Cd
La
6.00 · 31.6%
Pr
12.00 · 63.2%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-86.1729
eV
Raw total energy
-86.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
30.5810
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

LaPrCd La3Pr5 Pr

Computed at

2023-08-25 15:40:10.185713

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: agm006123734).

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 agm006123734
data_agm006123734
_cell_length_a     8.98325
_cell_length_b     8.98325
_cell_length_c     8.98325
_cell_angle_alpha  98.23709
_cell_angle_beta   98.23710
_cell_angle_gamma  98.23710
_cell_volume       700.05832
_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
  La1 La 0.13494 0.13649 0.40763 1.00000
  La2 La 0.86351 0.59237 0.86506 1.00000
  La3 La 0.59237 0.86506 0.86351 1.00000
  La4 La 0.86506 0.86351 0.59237 1.00000
  La5 La 0.13649 0.40763 0.13494 1.00000
  La6 La 0.40763 0.13494 0.13649 1.00000
  Pr1 Pr 0.58469 0.17129 0.58443 1.00000
  Pr2 Pr 0.17129 0.58443 0.58469 1.00000
  Pr3 Pr 0.58443 0.58469 0.17129 1.00000
  Pr4 Pr 0.41531 0.82871 0.41557 1.00000
  Pr5 Pr 0.82871 0.41557 0.41531 1.00000
  Pr6 Pr 0.41557 0.41531 0.82871 1.00000
  Pr7 Pr 0.25988 0.00057 0.74011 1.00000
  Pr8 Pr 0.25989 0.74012 0.99943 1.00000
  Pr9 Pr 0.99943 0.25989 0.74012 1.00000
  Pr10 Pr 0.74012 0.99943 0.25989 1.00000
  Pr11 Pr 0.74011 0.25988 0.00057 1.00000
  Pr12 Pr 0.00057 0.74011 0.25988 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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