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La3MgRh8

Alexandria ALEX

Alex-ID: agm005990158 · Space group: R3m (#160)

Basic Information

Formula
La3MgRh8
Alex-ID
agm005990158
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
222.33
ų
Cell a
5.3845
Å
Cell b
5.3845
Å
Cell c
9.3847
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3MgRh8
La
3.00 · 25.0%
Mg
1.00 · 8.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.5854
eV/atom
Corrected total energy
-82.2129
eV
Raw total energy
-82.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

MgRh3 LaRh2 MgRh

Computed at

2023-09-08 10:32:23.296698

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: agm005990158).

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 agm005990158
data_agm005990158
_cell_length_a     5.38447
_cell_length_b     5.38447
_cell_length_c     9.38473
_cell_angle_alpha  73.32911
_cell_angle_beta   73.32911
_cell_angle_gamma  60.00000
_cell_volume       222.33075
_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 0.37571 0.37571 0.87287 1.00000
  La2 La 0.99664 0.99664 0.01009 1.00000
  La3 La 0.50313 0.50313 0.49062 1.00000
  Mg1 Mg 0.87353 0.87353 0.37940 1.00000
  Rh1 Rh 0.93623 0.43581 0.19215 1.00000
  Rh2 Rh 0.44035 0.93867 0.68231 1.00000
  Rh3 Rh 0.43581 0.43581 0.19215 1.00000
  Rh4 Rh 0.93867 0.93867 0.68231 1.00000
  Rh5 Rh 0.18782 0.18782 0.43655 1.00000
  Rh6 Rh 0.68764 0.68764 0.93709 1.00000
  Rh7 Rh 0.43581 0.93623 0.19215 1.00000
  Rh8 Rh 0.93867 0.44035 0.68231 1.00000
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