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La3Sb4Rh7

Alexandria ALEX

Alex-ID: agm005704865 · Space group: C2/m (#12)

Basic Information

Formula
La3Sb4Rh7
Alex-ID
agm005704865
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.26
ų
Cell a
4.3862
Å
Cell b
8.6771
Å
Cell c
8.5215
Å
α angle
69.20
°
β angle
75.09
°
γ angle
75.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sb4Rh7
La
3.00 · 21.4%
Sb
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.7777
eV/atom
Corrected total energy
-93.6202
eV
Raw total energy
-93.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
8.5589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

La8Sb14Rh17 La10Sb19Rh28 LaRh2

Computed at

2023-06-29 18:19:12.431655

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: agm005704865).

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 agm005704865
data_agm005704865
_cell_length_a     4.38617
_cell_length_b     8.67705
_cell_length_c     8.52150
_cell_angle_alpha  69.20197
_cell_angle_beta   75.08657
_cell_angle_gamma  75.35995
_cell_volume       288.26236
_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 0.33552 0.17497 0.15399 1.00000
  La2 La 0.66448 0.82503 0.84601 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.67376 0.45874 0.19374 1.00000
  Sb2 Sb 0.32624 0.54126 0.80626 1.00000
  Sb3 Sb 0.88172 0.88920 0.34736 1.00000
  Sb4 Sb 0.11828 0.11080 0.65264 1.00000
  Rh1 Rh 0.30213 0.83944 0.55630 1.00000
  Rh2 Rh 0.50224 0.22009 0.77543 1.00000
  Rh3 Rh 0.86835 0.36159 0.90170 1.00000
  Rh4 Rh 0.69787 0.16056 0.44370 1.00000
  Rh5 Rh 0.13165 0.63841 0.09830 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.49776 0.77991 0.22457 1.00000
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