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LaPrCd5

Alexandria ALEX

Alex-ID: agm005802413 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPrCd5
Alex-ID
agm005802413
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
200.14
ų
Cell a
5.3485
Å
Cell b
5.3485
Å
Cell c
6.9964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrCd5
La
1.00 · 14.3%
Pr
1.00 · 14.3%
Cd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-0.1435
eV/atom
Corrected total energy
-15.3334
eV
Raw total energy
-15.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.2136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

LaPrCd4 Pr11Cd45 La13Cd58

Computed at

2023-07-13 21:08:38.551088

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: agm005802413).

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 agm005802413
data_agm005802413
_cell_length_a     5.34854
_cell_length_b     5.34851
_cell_length_c     6.99636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99445
_cell_volume       200.14294
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.76571 1.00000
  Cd2 Cd 0.00000 0.50000 0.23429 1.00000
  Cd3 Cd 0.50000 0.00000 0.76570 1.00000
  Cd4 Cd 0.50000 0.00000 0.23430 1.00000
  Cd5 Cd 0.50000 0.50000 0.50000 1.00000
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