Navigation

HEAS Data Platform · Materials Science Database

La4Ni2Rh

Alexandria ALEX

Alex-ID: agm005994713 · Space group: Fdd2 (#43)

Basic Information

Formula
La4Ni2Rh
Alex-ID
agm005994713
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
358.86
ų
Cell a
7.7077
Å
Cell b
7.7053
Å
Cell c
7.8019
Å
α angle
109.46
°
β angle
109.48
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ni2Rh
La
8.00 · 57.1%
Ni
4.00 · 28.6%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.4151
eV/atom
Corrected total energy
-83.0693
eV
Raw total energy
-83.0693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.4952
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

La7Rh3 La3Ni4 La

Computed at

2023-10-14 16:29:31

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: agm005994713).

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 agm005994713
data_agm005994713
_cell_length_a     7.70769
_cell_length_b     7.70525
_cell_length_c     7.80194
_cell_angle_alpha  109.45621
_cell_angle_beta   109.47619
_cell_angle_gamma  108.98336
_cell_volume       358.85949
_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 0.12753 0.76207 0.75209 1.00000
  La2 La 0.72714 0.48399 0.85088 1.00000
  La3 La 0.01042 0.37598 0.24818 1.00000
  La4 La 0.62620 0.88244 0.64875 1.00000
  La5 La 0.23385 0.97764 0.35128 1.00000
  La6 La 0.63342 0.87663 0.14924 1.00000
  La7 La 0.12530 0.26018 0.74858 1.00000
  La8 La 0.51173 0.37685 0.25119 1.00000
  Ni1 Ni 0.25241 0.62066 0.12256 1.00000
  Ni2 Ni 0.49769 0.12933 0.87722 1.00000
  Ni3 Ni 0.87866 0.74593 0.37703 1.00000
  Ni4 Ni 0.36888 0.50131 0.62291 1.00000
  Rh1 Rh 0.75319 0.25328 0.50005 1.00000
  Rh2 Rh 0.00358 0.00372 0.00004 1.00000
Get direct link