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LiNdAs

Alexandria ALEX

Alex-ID: agm070198064 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiNdAs
Alex-ID
agm070198064
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.48
ų
Cell a
8.2559
Å
Cell b
8.2559
Å
Cell c
8.2559
Å
α angle
150.46
°
β angle
150.46
°
γ angle
42.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNdAs
Li
2.00 · 33.3%
Nd
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.9926
eV/atom
Corrected total energy
-28.6271
eV
Raw total energy
-28.6271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.9193
Total magnetisation
0.2957
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

LiNdAs

Computed at

2025-04-16 16:00:34

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: agm070198064).

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 agm070198064
data_agm070198064
_cell_length_a     8.25592
_cell_length_b     8.25592
_cell_length_c     8.25592
_cell_angle_alpha  150.45703
_cell_angle_beta   150.45703
_cell_angle_gamma  42.27095
_cell_volume       136.48092
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.66854 0.66854 0.00000 1.00000
  Nd2 Nd 0.33146 0.33146 0.00000 1.00000
  As1 As 0.13208 0.13208 0.00000 1.00000
  As2 As 0.86792 0.86792 0.00000 1.00000
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