Navigation

HEAS Data Platform · Materials Science Database

La2PrNd2Cd5

Alexandria ALEX

Alex-ID: agm005137100 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2PrNd2Cd5
Alex-ID
agm005137100
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
587.46
ų
Cell a
4.9724
Å
Cell b
10.8694
Å
Cell c
10.8694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNd2Cd5
La
4.00 · 20.0%
Pr
2.00 · 10.0%
Nd
4.00 · 20.0%
Cd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.1953
eV/atom
Corrected total energy
-61.5081
eV
Raw total energy
-61.5081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7439
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PrNd2Cd3 La2PrCd3 La2NdCd3

Computed at

2022-07-14 17:34:08.076841

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: agm005137100).

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 agm005137100
data_agm005137100
_cell_length_a     4.97239
_cell_length_b     10.86944
_cell_length_c     10.86944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       587.46188
_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 0.67627 0.17627 1.00000
  La2 La 0.00000 0.32373 0.82373 1.00000
  La3 La 0.00000 0.17627 0.32373 1.00000
  La4 La 0.00000 0.82373 0.67627 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.12417 0.62417 1.00000
  Nd2 Nd 0.00000 0.87583 0.37583 1.00000
  Nd3 Nd 0.00000 0.62417 0.87583 1.00000
  Nd4 Nd 0.00000 0.37583 0.12417 1.00000
  Cd1 Cd 0.50000 0.19336 0.07047 1.00000
  Cd2 Cd 0.50000 0.80664 0.92953 1.00000
  Cd3 Cd 0.50000 0.07047 0.80664 1.00000
  Cd4 Cd 0.50000 0.69336 0.42953 1.00000
  Cd5 Cd 0.50000 0.92953 0.19336 1.00000
  Cd6 Cd 0.50000 0.30664 0.57047 1.00000
  Cd7 Cd 0.50000 0.57047 0.69336 1.00000
  Cd8 Cd 0.50000 0.42953 0.30664 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
Get direct link