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HEAS Data Platform · Materials Science Database

La3Ni6P5

Alexandria ALEX

Alex-ID: agm005708635 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La3Ni6P5
Alex-ID
agm005708635
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
449.65
ų
Cell a
3.8912
Å
Cell b
9.7566
Å
Cell c
11.8437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ni6P5
La
6.00 · 21.4%
Ni
12.00 · 42.9%
P
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.9470
eV/atom
Corrected total energy
-179.5858
eV
Raw total energy
-179.5858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
22.6130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

LaNi5P3 La(NiP)2 LaNiP

Computed at

2023-06-30 14:40:00.007913

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: agm005708635).

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 agm005708635
data_agm005708635
_cell_length_a     3.89121
_cell_length_b     9.75662
_cell_length_c     11.84370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.64608
_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 0.25552 0.65696 1.00000
  La2 La 0.50000 0.74448 0.15696 1.00000
  La3 La 0.50000 0.74448 0.84304 1.00000
  La4 La 0.00000 0.25085 0.00000 1.00000
  La5 La 0.50000 0.74915 0.50000 1.00000
  La6 La 0.00000 0.25552 0.34304 1.00000
  Ni1 Ni 0.00000 0.00782 0.82779 1.00000
  Ni2 Ni 0.50000 0.99218 0.67221 1.00000
  Ni3 Ni 0.50000 0.38743 0.81452 1.00000
  Ni4 Ni 0.50000 0.50066 0.00000 1.00000
  Ni5 Ni 0.00000 0.49934 0.50000 1.00000
  Ni6 Ni 0.00000 0.61257 0.68548 1.00000
  Ni7 Ni 0.00000 0.61257 0.31452 1.00000
  Ni8 Ni 0.50000 0.01427 0.00000 1.00000
  Ni9 Ni 0.00000 0.00782 0.17221 1.00000
  Ni10 Ni 0.50000 0.38743 0.18548 1.00000
  Ni11 Ni 0.00000 0.98573 0.50000 1.00000
  Ni12 Ni 0.50000 0.99218 0.32779 1.00000
  P1 P 0.00000 0.50428 0.86307 1.00000
  P2 P 0.00000 0.86155 0.67249 1.00000
  P3 P 0.00000 0.89612 0.00000 1.00000
  P4 P 0.50000 0.49572 0.63693 1.00000
  P5 P 0.50000 0.10388 0.50000 1.00000
  P6 P 0.00000 0.50428 0.13693 1.00000
  P7 P 0.50000 0.49572 0.36307 1.00000
  P8 P 0.00000 0.86155 0.32751 1.00000
  P9 P 0.50000 0.13845 0.82751 1.00000
  P10 P 0.50000 0.13845 0.17249 1.00000
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