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La(Rh3Se4)2

Alexandria ALEX

Alex-ID: agm006038017 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La(Rh3Se4)2
Alex-ID
agm006038017
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
304.15
ų
Cell a
6.7260
Å
Cell b
6.7260
Å
Cell c
6.7260
Å
α angle
89.03
°
β angle
89.03
°
γ angle
89.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Rh3Se4)2
La
1.00 · 6.7%
Rh
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.5522
eV/atom
Corrected total energy
-85.2436
eV
Raw total energy
-85.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Rh2Se3 La2Se3 Rh

Computed at

2023-08-31 13:21:34.662939

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: agm006038017).

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 agm006038017
data_agm006038017
_cell_length_a     6.72598
_cell_length_b     6.72599
_cell_length_c     6.72598
_cell_angle_alpha  89.02570
_cell_angle_beta   89.02570
_cell_angle_gamma  89.02570
_cell_volume       304.14548
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.59277 0.43005 0.81409 1.00000
  Rh2 Rh 0.43005 0.81409 0.59277 1.00000
  Rh3 Rh 0.81409 0.59277 0.43005 1.00000
  Rh4 Rh 0.40723 0.56995 0.18591 1.00000
  Rh5 Rh 0.56995 0.18591 0.40723 1.00000
  Rh6 Rh 0.18591 0.40723 0.56995 1.00000
  Se1 Se 0.75014 0.75014 0.75014 1.00000
  Se2 Se 0.24986 0.24986 0.24986 1.00000
  Se3 Se 0.62699 0.85947 0.24798 1.00000
  Se4 Se 0.85947 0.24798 0.62699 1.00000
  Se5 Se 0.24798 0.62699 0.85947 1.00000
  Se6 Se 0.37301 0.14053 0.75202 1.00000
  Se7 Se 0.14053 0.75202 0.37301 1.00000
  Se8 Se 0.75202 0.37301 0.14053 1.00000
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