Navigation

HEAS Data Platform · Materials Science Database

LuH6Ir

Alexandria ALEX

Alex-ID: agm127748166 · Space group: F-43m (#216)

Basic Information

Formula
LuH6Ir
Alex-ID
agm127748166
Elements
3
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
74.28
ų
Cell a
4.6865
Å
Cell b
4.7266
Å
Cell c
4.7092
Å
α angle
60.21
°
β angle
90.16
°
γ angle
60.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuH6Ir
Lu
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5891
eV/atom
Corrected total energy
-37.5335
eV
Raw total energy
-37.5335
eV

Electronic Structure

Indirect band gap
3.2439
eV
Direct band gap
3.6353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

LuH6Ir

Computed at

2025-06-26 17:25:15

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: agm127748166).

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 agm127748166
data_agm127748166
_cell_length_a     4.68648
_cell_length_b     4.72658
_cell_length_c     4.70915
_cell_angle_alpha  60.20594
_cell_angle_beta   90.15702
_cell_angle_gamma  60.35012
_cell_volume       74.27649
_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
  Lu1 Lu 0.46795 0.50150 0.28051 1.00000
  H1 H 0.96692 0.50363 0.27949 1.00000
  H2 H 0.97024 0.99830 0.77842 1.00000
  H3 H 0.97101 0.99836 0.28632 1.00000
  H4 H 0.46906 0.99811 0.28601 1.00000
  H5 H 0.46851 0.99784 0.77786 1.00000
  H6 H 0.46870 0.50026 0.78112 1.00000
  Ir1 Ir 0.71760 0.00200 0.03027 1.00000
Get direct link