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La(Ni3P2)2

Alexandria ALEX

Alex-ID: agm003662085 · Space group: I-42m (#121)

Basic Information

Formula
La(Ni3P2)2
Alex-ID
agm003662085
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
155.29
ų
Cell a
5.9359
Å
Cell b
5.9359
Å
Cell c
5.9359
Å
α angle
96.79
°
β angle
116.16
°
γ angle
116.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ni3P2)2
La
1.00 · 9.1%
Ni
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.6123
eV/atom
Corrected total energy
-68.0053
eV
Raw total energy
-68.0053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ni5P4 LaNi5P3 La(NiP)2

Computed at

2022-04-08 12:41:04.841217

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: agm003662085).

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 agm003662085
data_agm003662085
_cell_length_a     5.93590
_cell_length_b     5.93590
_cell_length_c     5.93590
_cell_angle_alpha  96.79076
_cell_angle_beta   116.15992
_cell_angle_gamma  116.15992
_cell_volume       155.29427
_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
  Ni1 Ni 0.00000 0.77315 0.47677 1.00000
  Ni2 Ni 0.00000 0.47677 0.77315 1.00000
  Ni3 Ni 0.70362 0.22685 0.22685 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.29638 0.52323 0.52323 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.14169 0.55192 1.00000
  P2 P 0.58977 0.44808 0.44808 1.00000
  P3 P 0.00000 0.55192 0.14169 1.00000
  P4 P 0.41023 0.85831 0.85831 1.00000
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