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La3(PrCd)2

Alexandria ALEX

Alex-ID: agm011503198 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La3(PrCd)2
Alex-ID
agm011503198
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.36
ų
Cell a
16.1306
Å
Cell b
16.1306
Å
Cell c
16.1306
Å
α angle
166.39
°
β angle
166.39
°
γ angle
19.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrCd)2
La
3.00 · 42.9%
Pr
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.1720
eV/atom
Corrected total energy
-27.4012
eV
Raw total energy
-27.4012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.5200
Total magnetisation
0.1573
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

LaPrCd La3Pr5 LaCd

Computed at

2025-01-14 12:07:42

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: agm011503198).

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 agm011503198
data_agm011503198
_cell_length_a     16.13059
_cell_length_b     16.13059
_cell_length_c     16.13059
_cell_angle_alpha  166.39062
_cell_angle_beta   166.39062
_cell_angle_gamma  19.29236
_cell_volume       232.35651
_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 0.12966 0.12966 0.00000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.87034 0.87034 0.00000 1.00000
  Pr1 Pr 0.28931 0.28931 0.00000 1.00000
  Pr2 Pr 0.71069 0.71069 0.00000 1.00000
  Cd1 Cd 0.43440 0.43440 0.00000 1.00000
  Cd2 Cd 0.56560 0.56560 0.00000 1.00000
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