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LiNd(H3Os)2

Alexandria ALEX

Alex-ID: agm007454634 · Space group: C2/c (#15)

Basic Information

Formula
LiNd(H3Os)2
Alex-ID
agm007454634
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.31
ų
Cell a
5.9814
Å
Cell b
5.9814
Å
Cell c
5.7326
Å
α angle
76.97
°
β angle
76.97
°
γ angle
97.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd(H3Os)2
Li
2.00 · 10.0%
Nd
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
-0.2522
eV/atom
Corrected total energy
-102.2128
eV
Raw total energy
-102.2128
eV

Electronic Structure

Indirect band gap
0.1630
eV
Direct band gap
0.5401
eV
DOS at Fermi level
0.9399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Li4H6Os Nd4H9 NdH5Os Os

Computed at

2024-03-05 16:06:09.879305

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: agm007454634).

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 agm007454634
data_agm007454634
_cell_length_a     5.98138
_cell_length_b     5.98138
_cell_length_c     5.73263
_cell_angle_alpha  76.97330
_cell_angle_beta   76.97330
_cell_angle_gamma  97.17470
_cell_volume       191.31129
_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 0.41743 0.58257 0.75000 1.00000
  Li2 Li 0.58257 0.41743 0.25000 1.00000
  Nd1 Nd 0.82868 0.17132 0.75000 1.00000
  Nd2 Nd 0.17132 0.82868 0.25000 1.00000
  H1 H 0.45933 0.90043 0.85614 1.00000
  H2 H 0.09957 0.54067 0.64386 1.00000
  H3 H 0.54067 0.09957 0.14386 1.00000
  H4 H 0.90043 0.45933 0.35614 1.00000
  H5 H 0.17828 0.17401 0.91986 1.00000
  H6 H 0.82599 0.82172 0.58014 1.00000
  H7 H 0.82172 0.82599 0.08014 1.00000
  H8 H 0.17401 0.17828 0.41986 1.00000
  H9 H 0.48425 0.30998 0.62789 1.00000
  H10 H 0.69002 0.51575 0.87211 1.00000
  H11 H 0.51575 0.69002 0.37211 1.00000
  H12 H 0.30998 0.48425 0.12789 1.00000
  Os1 Os 0.04270 0.33227 0.15596 1.00000
  Os2 Os 0.66773 0.95730 0.34404 1.00000
  Os3 Os 0.95730 0.66773 0.84404 1.00000
  Os4 Os 0.33227 0.04270 0.65596 1.00000
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