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La4NiRh

Alexandria ALEX

Alex-ID: agm003754064 · Space group: C2/c (#15)

Basic Information

Formula
La4NiRh
Alex-ID
agm003754064
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.21
ų
Cell a
7.1172
Å
Cell b
7.1340
Å
Cell c
8.7345
Å
α angle
113.88
°
β angle
113.94
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NiRh
La
8.00 · 66.7%
Ni
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-0.3279
eV/atom
Corrected total energy
-69.6249
eV
Raw total energy
-69.6249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.4422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1485_spg70

Decomposition

La7Rh3 La3Ni4 La

Computed at

2022-05-02 08:33:29.947655

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: agm003754064).

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 agm003754064
data_agm003754064
_cell_length_a     7.11722
_cell_length_b     7.13399
_cell_length_c     8.73448
_cell_angle_alpha  113.87778
_cell_angle_beta   113.94084
_cell_angle_gamma  90.12827
_cell_volume       363.20897
_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
  La1 La 0.96632 0.27601 0.04198 1.00000
  La2 La 0.57567 0.76600 0.04176 1.00000
  La3 La 0.26810 0.44230 0.54467 1.00000
  La4 La 0.73190 0.55770 0.45533 1.00000
  La5 La 0.22373 0.89769 0.45542 1.00000
  La6 La 0.42433 0.23400 0.95824 1.00000
  La7 La 0.77627 0.10231 0.54458 1.00000
  La8 La 0.03368 0.72399 0.95802 1.00000
  Ni1 Ni 0.35671 0.60638 0.21351 1.00000
  Ni2 Ni 0.64329 0.39362 0.78649 1.00000
  Rh1 Rh 0.11348 0.86378 0.72703 1.00000
  Rh2 Rh 0.88652 0.13622 0.27297 1.00000
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