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HEAS Data Platform · Materials Science Database

Lu5NiRu4

Alexandria ALEX

Alex-ID: agm079118013 · Space group: P4/mmm (#123)

Basic Information

Formula
Lu5NiRu4
Alex-ID
agm079118013
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.07
ų
Cell a
3.3435
Å
Cell b
3.3435
Å
Cell c
16.4652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu5NiRu4
Lu
5.00 · 50.0%
Ni
1.00 · 10.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5035
eV/atom
Corrected total energy
-70.5269
eV
Raw total energy
-70.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6894
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Lu5NiRu4

Computed at

2025-01-09 18:59:28

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: agm079118013).

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 agm079118013
data_agm079118013
_cell_length_a     3.34351
_cell_length_b     3.34351
_cell_length_c     16.46521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.06516
_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 0.09967 1.00000
  Lu2 Lu 0.00000 0.00000 0.90033 1.00000
  Lu3 Lu 0.00000 0.00000 0.29868 1.00000
  Lu4 Lu 0.00000 0.00000 0.70132 1.00000
  Lu5 Lu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.19442 1.00000
  Ru2 Ru 0.50000 0.50000 0.80558 1.00000
  Ru3 Ru 0.50000 0.50000 0.39894 1.00000
  Ru4 Ru 0.50000 0.50000 0.60106 1.00000
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