Navigation

HEAS Data Platform · Materials Science Database

La3Ce(NdP3)2

Alexandria ALEX

Alex-ID: agm026320975 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce(NdP3)2
Alex-ID
agm026320975
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.04
ų
Cell a
9.4056
Å
Cell b
9.4056
Å
Cell c
8.4226
Å
α angle
76.96
°
β angle
103.04
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(NdP3)2
La
3.00 · 25.0%
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.5532
eV/atom
Corrected total energy
-81.3591
eV
Raw total energy
-81.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.9988
Total magnetisation
0.4643
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeNd2P3 LaP

Computed at

2024-12-23 09:36:46

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: agm026320975).

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 agm026320975
data_agm026320975
_cell_length_a     9.40556
_cell_length_b     9.40556
_cell_length_c     8.42261
_cell_angle_alpha  76.95723
_cell_angle_beta   103.04277
_cell_angle_gamma  154.15039
_cell_volume       316.04362
_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 0.50000 0.50000 1.00000
  La2 La 0.83247 0.16753 0.16714 1.00000
  La3 La 0.16753 0.83247 0.83286 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.83291 0.16709 0.66546 1.00000
  Nd2 Nd 0.16709 0.83291 0.33454 1.00000
  P1 P 0.33724 0.66276 0.91595 1.00000
  P2 P 0.66733 0.33267 0.58128 1.00000
  P3 P 0.66276 0.33724 0.08405 1.00000
  P4 P 0.00079 0.99921 0.24078 1.00000
  P5 P 0.99921 0.00079 0.75922 1.00000
  P6 P 0.33267 0.66733 0.41872 1.00000
Get direct link