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La2Pr4Cd

Alexandria ALEX

Alex-ID: agm018768652 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Pr4Cd
Alex-ID
agm018768652
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.49
ų
Cell a
17.3827
Å
Cell b
17.3827
Å
Cell c
17.3827
Å
α angle
167.54
°
β angle
167.54
°
γ angle
17.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr4Cd
La
2.00 · 28.6%
Pr
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.0791
eV/atom
Corrected total energy
-30.4682
eV
Raw total energy
-30.4682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
9.4775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

LaPrCd La3Pr5 Pr

Computed at

2025-02-27 06:10:46

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: agm018768652).

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 agm018768652
data_agm018768652
_cell_length_a     17.38268
_cell_length_b     17.38268
_cell_length_c     17.38268
_cell_angle_alpha  167.53999
_cell_angle_beta   167.53999
_cell_angle_gamma  17.65618
_cell_volume       244.48567
_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 0.56148 0.56148 0.00000 1.00000
  La2 La 0.43852 0.43852 0.00000 1.00000
  Pr1 Pr 0.71224 0.71224 0.00000 1.00000
  Pr2 Pr 0.28776 0.28776 0.00000 1.00000
  Pr3 Pr 0.86269 0.86269 0.00000 1.00000
  Pr4 Pr 0.13731 0.13731 1.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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