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La3In7Rh4

Alexandria ALEX

Alex-ID: agm005705406 · Space group: C2/m (#12)

Basic Information

Formula
La3In7Rh4
Alex-ID
agm005705406
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.59
ų
Cell a
4.5176
Å
Cell b
8.5876
Å
Cell c
9.3723
Å
α angle
68.73
°
β angle
76.05
°
γ angle
74.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3In7Rh4
La
3.00 · 21.4%
In
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.5637
eV/atom
Corrected total energy
-71.4680
eV
Raw total energy
-71.4680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
8.1455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

LaIn2Rh InRh

Computed at

2023-06-29 18:11:14.793177

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: agm005705406).

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 agm005705406
data_agm005705406
_cell_length_a     4.51763
_cell_length_b     8.58762
_cell_length_c     9.37230
_cell_angle_alpha  68.72824
_cell_angle_beta   76.05386
_cell_angle_gamma  74.74997
_cell_volume       322.58702
_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 0.30772 0.17995 0.20460 1.00000
  La2 La 0.69228 0.82005 0.79540 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  In1 In 0.31639 0.84070 0.52652 1.00000
  In2 In 0.49265 0.22952 0.78519 1.00000
  In3 In 0.83818 0.39517 0.92847 1.00000
  In4 In 0.68361 0.15930 0.47348 1.00000
  In5 In 0.16182 0.60483 0.07153 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.50735 0.77048 0.21481 1.00000
  Rh1 Rh 0.66810 0.44312 0.22068 1.00000
  Rh2 Rh 0.33190 0.55688 0.77932 1.00000
  Rh3 Rh 0.88868 0.88639 0.33625 1.00000
  Rh4 Rh 0.11132 0.11361 0.66375 1.00000
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