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LaCe2(PrNd2)3

Alexandria ALEX

Alex-ID: agm017681930 · Space group: P-31m (#162)

Basic Information

Formula
LaCe2(PrNd2)3
Alex-ID
agm017681930
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
418.07
ų
Cell a
6.3894
Å
Cell b
6.3894
Å
Cell c
11.8251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(PrNd2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-59.2620
eV
Raw total energy
-59.2620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2531
Total magnetisation
1.9984
μB

Additional Information

Prototype ID

AB2C3D6_215_spg12

Decomposition

La3PrNd4 Pr Ce PrNd2

Computed at

2025-02-05 12:21:23

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: agm017681930).

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 agm017681930
data_agm017681930
_cell_length_a     6.38935
_cell_length_b     6.38935
_cell_length_c     11.82506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       418.06887
_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 0.00000 1.00000
  Ce1 Ce 0.33333 0.66667 0.00000 1.00000
  Ce2 Ce 0.66667 0.33333 0.00000 1.00000
  Pr1 Pr 0.66667 0.33333 0.50000 1.00000
  Pr2 Pr 0.33333 0.66667 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33688 0.00000 0.24573 1.00000
  Nd2 Nd 0.33688 0.33688 0.75427 1.00000
  Nd3 Nd 0.66312 0.00000 0.75427 1.00000
  Nd4 Nd 0.00000 0.33688 0.24573 1.00000
  Nd5 Nd 0.66312 0.66312 0.24573 1.00000
  Nd6 Nd 0.00000 0.66312 0.75427 1.00000
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