Navigation

HEAS Data Platform · Materials Science Database

Lu3Cu2Rh

Alexandria ALEX

Alex-ID: agm079071571 · Space group: P4/mmm (#123)

Basic Information

Formula
Lu3Cu2Rh
Alex-ID
agm079071571
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.25
ų
Cell a
3.3890
Å
Cell b
3.3890
Å
Cell c
10.1214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Cu2Rh
Lu
3.00 · 50.0%
Cu
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.5154
eV/atom
Corrected total energy
-32.3265
eV
Raw total energy
-32.3265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Lu3Cu2Rh

Computed at

2025-03-11 03:41:50

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: agm079071571).

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 agm079071571
data_agm079071571
_cell_length_a     3.38899
_cell_length_b     3.38899
_cell_length_c     10.12139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.24643
_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 0.50000 0.50000 0.33780 1.00000
  Lu2 Lu 0.50000 0.50000 0.66220 1.00000
  Lu3 Lu 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.16777 1.00000
  Cu2 Cu 0.00000 0.00000 0.83223 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
Get direct link