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LaNdH6

Alexandria ALEX

Alex-ID: agm079305515 · Space group: Pm (#6)

Basic Information

Formula
LaNdH6
Alex-ID
agm079305515
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
116.27
ų
Cell a
5.8855
Å
Cell b
5.8014
Å
Cell c
3.8202
Å
α angle
89.98
°
β angle
89.99
°
γ angle
63.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdH6
La
1.00 · 12.5%
Nd
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.5805
eV/atom
Corrected total energy
-33.7825
eV
Raw total energy
-33.7825
eV

Electronic Structure

Indirect band gap
2.7234
eV
Direct band gap
3.1966
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

NdH3 LaH3

Computed at

2025-06-26 01:55:26

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: agm079305515).

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 agm079305515
data_agm079305515
_cell_length_a     5.88552
_cell_length_b     5.80140
_cell_length_c     3.82021
_cell_angle_alpha  89.98441
_cell_angle_beta   89.98976
_cell_angle_gamma  63.04695
_cell_volume       116.26977
_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
  La1 La 0.76815 0.76082 0.96875 1.00000
  Nd1 Nd 0.42042 0.42623 0.46877 1.00000
  H1 H 0.74629 0.52831 0.46875 1.00000
  H2 H 0.66320 0.20745 0.96874 1.00000
  H3 H 0.18719 0.41313 0.96887 1.00000
  H4 H 0.53350 0.99686 0.46876 1.00000
  H5 H 0.01569 0.74660 0.46864 1.00000
  H6 H 0.41556 0.67059 0.96873 1.00000
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