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LiNd(CuH3)2

Alexandria ALEX

Alex-ID: agm007463374 · Space group: C2/c (#15)

Basic Information

Formula
LiNd(CuH3)2
Alex-ID
agm007463374
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.55
ų
Cell a
6.2541
Å
Cell b
6.2541
Å
Cell c
5.1821
Å
α angle
80.12
°
β angle
80.12
°
γ angle
94.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd(CuH3)2
Li
2.00 · 10.0%
Nd
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.3198
eV/atom
Corrected total energy
-75.2852
eV
Raw total energy
-75.2852
eV

Electronic Structure

Indirect band gap
0.8982
eV
Direct band gap
1.1660
eV
DOS at Fermi level
-0.0327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2209_spg15

Decomposition

NdH3 Li3CuH4 Cu CuH4

Computed at

2024-02-09 09:21:28

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: agm007463374).

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 agm007463374
data_agm007463374
_cell_length_a     6.25412
_cell_length_b     6.25412
_cell_length_c     5.18215
_cell_angle_alpha  80.12067
_cell_angle_beta   80.12067
_cell_angle_gamma  94.39993
_cell_volume       195.54742
_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 0.57076 0.42924 0.25000 1.00000
  Li2 Li 0.42924 0.57076 0.75000 1.00000
  Nd1 Nd 0.18058 0.81942 0.25000 1.00000
  Nd2 Nd 0.81942 0.18058 0.75000 1.00000
  Cu1 Cu 0.88346 0.67130 0.81950 1.00000
  Cu2 Cu 0.32870 0.11654 0.68050 1.00000
  Cu3 Cu 0.11654 0.32870 0.18050 1.00000
  Cu4 Cu 0.67130 0.88346 0.31950 1.00000
  H1 H 0.57199 0.09275 0.17653 1.00000
  H2 H 0.90725 0.42801 0.32347 1.00000
  H3 H 0.42801 0.90725 0.82347 1.00000
  H4 H 0.09275 0.57199 0.67653 1.00000
  H5 H 0.85718 0.84470 0.03035 1.00000
  H6 H 0.15530 0.14282 0.46965 1.00000
  H7 H 0.14282 0.15530 0.96965 1.00000
  H8 H 0.84470 0.85718 0.53035 1.00000
  H9 H 0.47887 0.68312 0.39313 1.00000
  H10 H 0.31688 0.52113 0.10687 1.00000
  H11 H 0.52113 0.31688 0.60687 1.00000
  H12 H 0.68312 0.47887 0.89313 1.00000
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