Navigation

HEAS Data Platform · Materials Science Database

LaSm2Rh

Alexandria ALEX

Alex-ID: agm005692407 · Space group: Pnma (#62)

Basic Information

Formula
LaSm2Rh
Alex-ID
agm005692407
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
472.84
ų
Cell a
6.5410
Å
Cell b
7.3107
Å
Cell c
9.8881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm2Rh
La
4.00 · 25.0%
Sm
8.00 · 50.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4588
eV/atom
Corrected total energy
-94.2445
eV
Raw total energy
-94.2445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1581
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

LaSm2Rh

Computed at

2023-07-13 09:42:24.726091

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: agm005692407).

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 agm005692407
data_agm005692407
_cell_length_a     6.54097
_cell_length_b     7.31071
_cell_length_c     9.88815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.84317
_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 0.64174 0.54103 0.25000 1.00000
  La2 La 0.85826 0.04103 0.25000 1.00000
  La3 La 0.35826 0.45897 0.75000 1.00000
  La4 La 0.14174 0.95897 0.75000 1.00000
  Sm1 Sm 0.16882 0.67402 0.06636 1.00000
  Sm2 Sm 0.33118 0.17402 0.43364 1.00000
  Sm3 Sm 0.83118 0.32598 0.56636 1.00000
  Sm4 Sm 0.66882 0.82598 0.93364 1.00000
  Sm5 Sm 0.83118 0.32598 0.93364 1.00000
  Sm6 Sm 0.66882 0.82598 0.56636 1.00000
  Sm7 Sm 0.16882 0.67402 0.43364 1.00000
  Sm8 Sm 0.33118 0.17402 0.06636 1.00000
  Rh1 Rh 0.06269 0.37626 0.25000 1.00000
  Rh2 Rh 0.43731 0.87626 0.25000 1.00000
  Rh3 Rh 0.93731 0.62374 0.75000 1.00000
  Rh4 Rh 0.56269 0.12374 0.75000 1.00000
Get direct link