Navigation

HEAS Data Platform · Materials Science Database

LiNd2Ni4As3

Alexandria ALEX

Alex-ID: agm004531348 · Space group: P-4m2 (#115)

Basic Information

Formula
LiNd2Ni4As3
Alex-ID
agm004531348
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
163.76
ų
Cell a
4.1227
Å
Cell b
4.1227
Å
Cell c
9.6344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2Ni4As3
Li
1.00 · 10.0%
Nd
2.00 · 20.0%
Ni
4.00 · 40.0%
As
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.7727
eV/atom
Corrected total energy
-56.2695
eV
Raw total energy
-56.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
5.3314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Nd7Ni17As12 Li3NdAs2 NdNiAs Ni

Computed at

2022-06-21 08:03:30.691646

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: agm004531348).

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 agm004531348
data_agm004531348
_cell_length_a     4.12274
_cell_length_b     4.12274
_cell_length_c     9.63443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.75652
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.24415 1.00000
  Nd2 Nd 0.00000 0.50000 0.75585 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.62294 1.00000
  Ni4 Ni 0.00000 0.50000 0.37706 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.86663 1.00000
  As3 As 0.00000 0.50000 0.13337 1.00000
Get direct link