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La4Rh

Alexandria ALEX

Alex-ID: agm005409843 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Rh
Alex-ID
agm005409843
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.77
ų
Cell a
10.5531
Å
Cell b
10.5531
Å
Cell c
10.5531
Å
α angle
158.07
°
β angle
158.07
°
γ angle
31.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Rh
La
4.00 · 80.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6167
eV/atom
Formation energy
0.2477
eV/atom
Corrected total energy
-25.8225
eV
Raw total energy
-25.8225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

La7Rh3 La

Computed at

2023-03-17 20:39:59.566309

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: agm005409843).

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 agm005409843
data_agm005409843
_cell_length_a     10.55310
_cell_length_b     10.55310
_cell_length_c     10.55310
_cell_angle_alpha  158.07313
_cell_angle_beta   158.07313
_cell_angle_gamma  31.20462
_cell_volume       163.77060
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.57680 0.57680 0.00000 1.00000
  La3 La 0.42320 0.42320 0.00000 1.00000
  La4 La 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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