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La3(NdP2)2

Alexandria ALEX

Alex-ID: agm005689877 · Space group: C2/m (#12)

Basic Information

Formula
La3(NdP2)2
Alex-ID
agm005689877
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.52
ų
Cell a
4.2275
Å
Cell b
7.3126
Å
Cell c
9.3501
Å
α angle
75.84
°
β angle
76.93
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdP2)2
La
3.00 · 33.3%
Nd
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.3894
eV/atom
Corrected total energy
-58.4710
eV
Raw total energy
-58.4710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
5.0247
Total magnetisation
0.6286
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Nd6P5 La6P5 Nd

Computed at

2023-06-27 23:17:36.465849

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: agm005689877).

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 agm005689877
data_agm005689877
_cell_length_a     4.22754
_cell_length_b     7.31262
_cell_length_c     9.35012
_cell_angle_alpha  75.84091
_cell_angle_beta   76.93425
_cell_angle_gamma  73.19842
_cell_volume       264.52281
_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
  La2 La 0.20095 0.40186 0.19624 1.00000
  La3 La 0.79905 0.59814 0.80376 1.00000
  Nd1 Nd 0.60654 0.17627 0.61065 1.00000
  Nd2 Nd 0.39346 0.82373 0.38935 1.00000
  P1 P 0.79686 0.09880 0.30748 1.00000
  P2 P 0.20314 0.90120 0.69252 1.00000
  P3 P 0.39996 0.30263 0.89744 1.00000
  P4 P 0.60004 0.69737 0.10256 1.00000
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