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Lu3Co2Rh

Alexandria ALEX

Alex-ID: agm092114467 · Space group: P4/mmm (#123)

Basic Information

Formula
Lu3Co2Rh
Alex-ID
agm092114467
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.88
ų
Cell a
3.2904
Å
Cell b
3.2904
Å
Cell c
9.8715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Co2Rh
Lu
3.00 · 50.0%
Co
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.5071
eV/atom
Corrected total energy
-38.2045
eV
Raw total energy
-38.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
1.9116
Total magnetisation
0.5429
μB

Additional Information

Prototype ID

AB2C3_647_spg123

Decomposition

LuCo Lu5Rh3 LuCo2

Computed at

2025-04-15 16:58:36

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: agm092114467).

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 agm092114467
data_agm092114467
_cell_length_a     3.29043
_cell_length_b     3.29043
_cell_length_c     9.87153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.87806
_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 0.32644 1.00000
  Lu2 Lu 0.50000 0.50000 0.67356 1.00000
  Lu3 Lu 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.16472 1.00000
  Co2 Co 0.00000 0.00000 0.83528 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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