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Lu5HRh3

Alexandria ALEX

Alex-ID: agm073027643 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Lu5HRh3
Alex-ID
agm073027643
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
344.08
ų
Cell a
8.1039
Å
Cell b
8.1039
Å
Cell c
6.0497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu5HRh3
Lu
10.00 · 55.6%
H
2.00 · 11.1%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.8299
eV/atom
Corrected total energy
-110.7360
eV
Raw total energy
-110.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Lu5Rh3 LuH2 LuRh

Computed at

2024-10-30 06:58:45

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: agm073027643).

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 agm073027643
data_agm073027643
_cell_length_a     8.10390
_cell_length_b     8.10390
_cell_length_c     6.04971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       344.07528
_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 0.00000 0.24527 0.75000 1.00000
  Lu2 Lu 0.00000 0.75473 0.25000 1.00000
  Lu3 Lu 0.75473 0.00000 0.25000 1.00000
  Lu4 Lu 0.24527 0.00000 0.75000 1.00000
  Lu5 Lu 0.75473 0.75473 0.75000 1.00000
  Lu6 Lu 0.24527 0.24527 0.25000 1.00000
  Lu7 Lu 0.33333 0.66667 0.50000 1.00000
  Lu8 Lu 0.66667 0.33333 0.50000 1.00000
  Lu9 Lu 0.66667 0.33333 0.00000 1.00000
  Lu10 Lu 0.33333 0.66667 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.40312 0.25000 1.00000
  Rh2 Rh 0.00000 0.59688 0.75000 1.00000
  Rh3 Rh 0.59688 0.00000 0.75000 1.00000
  Rh4 Rh 0.40312 0.00000 0.25000 1.00000
  Rh5 Rh 0.59688 0.59688 0.25000 1.00000
  Rh6 Rh 0.40312 0.40312 0.75000 1.00000
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