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Li4PrCd8

Alexandria ALEX

Alex-ID: agm003671890 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4PrCd8
Alex-ID
agm003671890
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
268.22
ų
Cell a
5.2968
Å
Cell b
7.5929
Å
Cell c
7.5929
Å
α angle
83.01
°
β angle
69.59
°
γ angle
69.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PrCd8
Li
4.00 · 30.8%
Pr
1.00 · 7.7%
Cd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.2502
eV/atom
Corrected total energy
-23.0799
eV
Raw total energy
-23.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li2PrCd4 Pr11Cd45 LiCd

Computed at

2022-04-20 21:57:45.160140

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: agm003671890).

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 agm003671890
data_agm003671890
_cell_length_a     5.29676
_cell_length_b     7.59293
_cell_length_c     7.59293
_cell_angle_alpha  83.01218
_cell_angle_beta   69.58634
_cell_angle_gamma  69.58634
_cell_volume       268.22075
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.34998 0.65002 1.00000
  Cd2 Cd 1.00000 0.65002 0.34998 1.00000
  Cd3 Cd 0.34998 0.65002 0.65002 1.00000
  Cd4 Cd 0.65002 0.34998 0.34998 1.00000
  Cd5 Cd 0.50000 0.78586 0.21414 1.00000
  Cd6 Cd 0.50000 0.21414 0.78586 1.00000
  Cd7 Cd 0.28586 0.21414 0.21414 1.00000
  Cd8 Cd 0.71414 0.78586 0.78586 1.00000
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