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La3As5Rh6

Alexandria ALEX

Alex-ID: agm005713331 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La3As5Rh6
Alex-ID
agm005713331
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
532.75
ų
Cell a
4.1143
Å
Cell b
10.1701
Å
Cell c
12.7322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3As5Rh6
La
6.00 · 21.4%
As
10.00 · 35.7%
Rh
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.9636
eV/atom
Corrected total energy
-191.2567
eV
Raw total energy
-191.2567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
18.8591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

La7As12Rh17 La(AsRh)2 LaAs

Computed at

2023-06-30 09:18:48.428190

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: agm005713331).

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 agm005713331
data_agm005713331
_cell_length_a     4.11430
_cell_length_b     10.17014
_cell_length_c     12.73220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.75422
_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 0.25282 0.66105 1.00000
  La2 La 0.50000 0.74718 0.16105 1.00000
  La3 La 0.50000 0.74718 0.83895 1.00000
  La4 La 0.00000 0.25873 0.00000 1.00000
  La5 La 0.50000 0.74127 0.50000 1.00000
  La6 La 0.00000 0.25282 0.33895 1.00000
  As1 As 0.00000 0.52118 0.87951 1.00000
  As2 As 0.00000 0.85021 0.67205 1.00000
  As3 As 0.00000 0.87327 0.00000 1.00000
  As4 As 0.50000 0.47882 0.62049 1.00000
  As5 As 0.50000 0.12673 0.50000 1.00000
  As6 As 0.00000 0.52118 0.12049 1.00000
  As7 As 0.50000 0.47882 0.37951 1.00000
  As8 As 0.00000 0.85021 0.32795 1.00000
  As9 As 0.50000 0.14979 0.82795 1.00000
  As10 As 0.50000 0.14979 0.17205 1.00000
  Rh1 Rh 0.00000 0.00921 0.83173 1.00000
  Rh2 Rh 0.50000 0.99079 0.66827 1.00000
  Rh3 Rh 0.50000 0.39792 0.80405 1.00000
  Rh4 Rh 0.50000 0.50949 0.00000 1.00000
  Rh5 Rh 0.00000 0.49051 0.50000 1.00000
  Rh6 Rh 0.00000 0.60208 0.69595 1.00000
  Rh7 Rh 0.00000 0.60208 0.30406 1.00000
  Rh8 Rh 0.50000 0.01408 0.00000 1.00000
  Rh9 Rh 0.00000 0.00921 0.16827 1.00000
  Rh10 Rh 0.50000 0.39792 0.19595 1.00000
  Rh11 Rh 0.00000 0.98592 0.50000 1.00000
  Rh12 Rh 0.50000 0.99079 0.33173 1.00000
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