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LaSbRh3

Alexandria ALEX

Alex-ID: agm005808877 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaSbRh3
Alex-ID
agm005808877
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.81
ų
Cell a
5.1671
Å
Cell b
6.0635
Å
Cell c
6.9463
Å
α angle
115.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSbRh3
La
2.00 · 20.0%
Sb
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.6054
eV/atom
Corrected total energy
-68.2626
eV
Raw total energy
-68.2626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
6.2414
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

La6Sb13Rh20 La2(SbRh3)3 LaRh2

Computed at

2023-07-05 13:40:44.958930

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: agm005808877).

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 agm005808877
data_agm005808877
_cell_length_a     5.16710
_cell_length_b     6.06348
_cell_length_c     6.94629
_cell_angle_alpha  115.87788
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.80862
_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 0.75000 0.59702 0.19404 1.00000
  La2 La 0.25000 0.40298 0.80596 1.00000
  Sb1 Sb 0.75000 0.18469 0.36938 1.00000
  Sb2 Sb 0.25000 0.81531 0.63062 1.00000
  Rh1 Rh 0.75000 0.61636 0.67506 1.00000
  Rh2 Rh 0.75000 0.05870 0.67506 1.00000
  Rh3 Rh 0.25000 0.94130 0.32494 1.00000
  Rh4 Rh 0.25000 0.38364 0.32494 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
  Rh6 Rh 0.50000 0.00000 0.00000 1.00000
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