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La8SiRh3I4

Alexandria ALEX

Alex-ID: agm004717138 · Space group: R-3m (#166)

Basic Information

Formula
La8SiRh3I4
Alex-ID
agm004717138
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
525.91
ų
Cell a
8.6249
Å
Cell b
9.5573
Å
Cell c
8.6324
Å
α angle
116.86
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SiRh3I4
La
8.00 · 50.0%
Si
1.00 · 6.3%
Rh
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.9888
eV/atom
Corrected total energy
-88.9174
eV
Raw total energy
-88.9174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1918
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

La2SiI La2RhI

Computed at

2022-07-14 08:32:25.979249

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: agm004717138).

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 agm004717138
data_agm004717138
_cell_length_a     8.62487
_cell_length_b     9.55727
_cell_length_c     8.63242
_cell_angle_alpha  116.86397
_cell_angle_beta   119.97106
_cell_angle_gamma  90.00000
_cell_volume       525.91287
_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 0.23492 0.68675 0.95290 1.00000
  La2 La 0.23444 0.68658 0.46889 1.00000
  La3 La 0.26905 0.30840 0.53811 1.00000
  La4 La 0.71798 0.68675 0.95290 1.00000
  La5 La 0.28202 0.31325 0.04710 1.00000
  La6 La 0.73095 0.69160 0.46189 1.00000
  La7 La 0.76556 0.31342 0.53111 1.00000
  La8 La 0.76508 0.31325 0.04710 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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