Navigation

HEAS Data Platform · Materials Science Database

La(PrNd)2

Alexandria ALEX

Alex-ID: agm014729595 · Space group: Immm (#71)

Basic Information

Formula
La(PrNd)2
Alex-ID
agm014729595
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.72
ų
Cell a
9.8358
Å
Cell b
9.8358
Å
Cell c
9.8358
Å
α angle
158.24
°
β angle
149.13
°
γ angle
38.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrNd)2
La
1.00 · 20.0%
Pr
2.00 · 40.0%
Nd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-23.9608
eV
Raw total energy
-23.9608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2025-04-13 23:00:18

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: agm014729595).

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 agm014729595
data_agm014729595
_cell_length_a     9.83584
_cell_length_b     9.83584
_cell_length_c     9.83584
_cell_angle_alpha  158.24488
_cell_angle_beta   149.12717
_cell_angle_gamma  38.08609
_cell_volume       180.72008
_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 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.69952 0.19952 0.50000 1.00000
  Pr2 Pr 0.30048 0.80048 0.50000 1.00000
  Nd1 Nd 0.10053 0.60053 0.50000 1.00000
  Nd2 Nd 0.89947 0.39947 0.50000 1.00000
Get direct link