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LaNbH8

Alexandria ALEX

Alex-ID: agm081363496 · Space group: Imm2 (#44)

Basic Information

Formula
LaNbH8
Alex-ID
agm081363496
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
88.53
ų
Cell a
5.1475
Å
Cell b
4.1420
Å
Cell c
5.1500
Å
α angle
66.28
°
β angle
67.00
°
γ angle
66.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNbH8
La
1.00 · 10.0%
Nb
1.00 · 10.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.3385
eV/atom
Corrected total energy
-44.3002
eV
Raw total energy
-44.3002
eV

Electronic Structure

Indirect band gap
2.7359
eV
Direct band gap
2.7447
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_48_spg160

Decomposition

LaH3 NbH2 H2

Computed at

2025-05-28 05:21:16

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: agm081363496).

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 agm081363496
data_agm081363496
_cell_length_a     5.14747
_cell_length_b     4.14203
_cell_length_c     5.14995
_cell_angle_alpha  66.27601
_cell_angle_beta   67.00180
_cell_angle_gamma  66.27096
_cell_volume       88.52929
_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 0.24357 0.60644 0.54355 1.00000
  Nb1 Nb 0.78717 0.06281 0.08722 1.00000
  H1 H 0.02339 0.13735 0.70187 1.00000
  H2 H 0.76885 0.67790 0.41858 1.00000
  H3 H 0.54703 0.30363 0.84643 1.00000
  H4 H 0.40134 0.13796 0.32282 1.00000
  H5 H 0.11872 0.13414 0.06924 1.00000
  H6 H 0.76897 0.13428 0.41869 1.00000
  H7 H 0.72237 0.62772 0.02228 1.00000
  H8 H 0.11860 0.67779 0.06931 1.00000
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