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LaCe3Rh

Alexandria ALEX

Alex-ID: agm005779399 · Space group: P2_1/m (#11)

Basic Information

Formula
LaCe3Rh
Alex-ID
agm005779399
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
264.13
ų
Cell a
6.7883
Å
Cell b
6.5553
Å
Cell c
5.9511
Å
α angle
90.00
°
β angle
85.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3Rh
La
2.00 · 20.0%
Ce
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.2635
eV/atom
Corrected total energy
-62.7962
eV
Raw total energy
-62.7961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
22.5769
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_5494_spg11

Decomposition

La7Rh3 CeRh Ce

Computed at

2023-07-08 03:35:02.431727

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: agm005779399).

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 agm005779399
data_agm005779399
_cell_length_a     6.78834
_cell_length_b     6.55529
_cell_length_c     5.95110
_cell_angle_alpha  90.00000
_cell_angle_beta   85.85588
_cell_angle_gamma  90.00000
_cell_volume       264.12887
_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 0.11442 0.75000 0.62216 1.00000
  La2 La 0.88558 0.25000 0.37784 1.00000
  Ce1 Ce 0.69626 0.48970 0.92715 1.00000
  Ce2 Ce 0.30374 0.51030 0.07285 1.00000
  Ce3 Ce 0.69626 0.01030 0.92715 1.00000
  Ce4 Ce 0.30374 0.98970 0.07285 1.00000
  Ce5 Ce 0.59416 0.75000 0.45022 1.00000
  Ce6 Ce 0.40584 0.25000 0.54978 1.00000
  Rh1 Rh 0.93777 0.75000 0.19696 1.00000
  Rh2 Rh 0.06223 0.25000 0.80304 1.00000
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