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Li4NdH8

Alexandria ALEX

Alex-ID: agm097420116 · Space group: Pm (#6)

Basic Information

Formula
Li4NdH8
Alex-ID
agm097420116
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
140.62
ų
Cell a
3.7443
Å
Cell b
6.2536
Å
Cell c
6.5014
Å
α angle
112.53
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NdH8
Li
4.00 · 30.8%
Nd
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-42.7834
eV
Raw total energy
-42.7834
eV

Electronic Structure

Indirect band gap
0.0770
eV
Direct band gap
0.5532
eV
DOS at Fermi level
0.4949
Total magnetisation
0.9930
μB

Additional Information

Prototype ID

AB4C8_2144_spg6

Decomposition

LiH9 NdH3 LiH

Computed at

2025-06-21 20:28:29

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: agm097420116).

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 agm097420116
data_agm097420116
_cell_length_a     3.74427
_cell_length_b     6.25364
_cell_length_c     6.50137
_cell_angle_alpha  112.52671
_cell_angle_beta   90.00204
_cell_angle_gamma  89.98188
_cell_volume       140.61640
_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 0.19186 0.25440 0.26184 1.00000
  Li2 Li 0.69196 0.29666 0.55635 1.00000
  Li3 Li 0.19240 0.45071 0.86004 1.00000
  Li4 Li 0.19244 0.93397 0.44056 1.00000
  Nd1 Nd 0.69226 0.93258 0.89518 1.00000
  H1 H 0.19208 0.26156 0.54683 1.00000
  H2 H 0.69231 0.54192 0.83583 1.00000
  H3 H 0.69288 0.69087 0.34739 1.00000
  H4 H 0.19222 0.19558 0.95932 1.00000
  H5 H 0.19230 0.87481 0.10602 1.00000
  H6 H 0.19241 0.79930 0.66081 1.00000
  H7 H 0.69199 0.20962 0.24426 1.00000
  H8 H 0.69289 0.55801 0.28558 1.00000
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