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La3Ni4(P2O)2

Alexandria ALEX

Alex-ID: agm005516518 · Space group: I4/mmm (#139)

Basic Information

Formula
La3Ni4(P2O)2
Alex-ID
agm005516518
Elements
4
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.31
ų
Cell a
13.3363
Å
Cell b
13.3363
Å
Cell c
13.3363
Å
α angle
162.72
°
β angle
162.72
°
γ angle
24.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ni4(P2O)2
Ni
4.00 · 30.8%
La
3.00 · 23.1%
O
2.00 · 15.4%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.7311
eV/atom
Formation energy
-0.9641
eV/atom
Corrected total energy
-82.0068
eV
Raw total energy
-71.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3466
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4D4_3_spg139

Decomposition

La3PO7 LaNi5P3 La(NiP)2 La2O3

Computed at

2023-06-06 23:38:15

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: agm005516518).

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 agm005516518
data_agm005516518
_cell_length_a     13.33626
_cell_length_b     13.33626
_cell_length_c     13.33626
_cell_angle_alpha  162.71669
_cell_angle_beta   162.71669
_cell_angle_gamma  24.53679
_cell_volume       209.30635
_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
  Ni1 Ni 0.59214 0.09214 0.50000 1.00000
  Ni2 Ni 0.40786 0.90786 0.50000 1.00000
  Ni3 Ni 0.09214 0.59214 0.50000 1.00000
  Ni4 Ni 0.90786 0.40786 0.50000 1.00000
  La1 La 0.29803 0.29803 0.00000 1.00000
  La2 La 0.70197 0.70197 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  P1 P 0.13074 0.13074 0.00000 1.00000
  P2 P 0.86926 0.86926 0.00000 1.00000
  P3 P 0.45001 0.45001 0.00000 1.00000
  P4 P 0.54999 0.54999 0.00000 1.00000
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