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Lu5OsRh4

Alexandria ALEX

Alex-ID: agm078577206 · Space group: P4/mmm (#123)

Basic Information

Formula
Lu5OsRh4
Alex-ID
agm078577206
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.54
ų
Cell a
3.3517
Å
Cell b
3.3517
Å
Cell c
16.6940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu5OsRh4
Lu
5.00 · 50.0%
Os
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.8750
eV/atom
Corrected total energy
-71.9903
eV
Raw total energy
-71.9902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Lu5Rh3 LuOs2 LuRh

Computed at

2025-01-10 02:56:28

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: agm078577206).

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 agm078577206
data_agm078577206
_cell_length_a     3.35174
_cell_length_b     3.35174
_cell_length_c     16.69402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.54329
_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 0.00000 0.09733 1.00000
  Lu2 Lu 0.00000 0.00000 0.90267 1.00000
  Lu3 Lu 0.00000 0.00000 0.29931 1.00000
  Lu4 Lu 0.00000 0.00000 0.70069 1.00000
  Lu5 Lu 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.20275 1.00000
  Rh2 Rh 0.50000 0.50000 0.79725 1.00000
  Rh3 Rh 0.50000 0.50000 0.40037 1.00000
  Rh4 Rh 0.50000 0.50000 0.59963 1.00000
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