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Li2PrCd3

Alexandria ALEX

Alex-ID: agm035013363 · Space group: P4/mmm (#123)

Basic Information

Formula
Li2PrCd3
Alex-ID
agm035013363
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
132.11
ų
Cell a
3.4818
Å
Cell b
3.4818
Å
Cell c
10.8973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PrCd3
Li
2.00 · 33.3%
Pr
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2516
eV/atom
Corrected total energy
-12.8919
eV
Raw total energy
-12.8919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3951
Total magnetisation
0.0755
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Li2Cd PrCd2

Computed at

2025-04-13 16:25:41

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: agm035013363).

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 agm035013363
data_agm035013363
_cell_length_a     3.48181
_cell_length_b     3.48181
_cell_length_c     10.89733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.10850
_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 0.50000 0.50000 0.85332 1.00000
  Li2 Li 0.50000 0.50000 0.14668 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.71326 1.00000
  Cd3 Cd 0.00000 0.00000 0.28674 1.00000
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