Navigation

HEAS Data Platform · Materials Science Database

LaSmRu

Alexandria ALEX

Alex-ID: agm005646675 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LaSmRu
Alex-ID
agm005646675
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.16
ų
Cell a
3.9419
Å
Cell b
6.4072
Å
Cell c
6.7906
Å
α angle
89.01
°
β angle
90.00
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmRu
La
2.00 · 33.3%
Sm
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.2292
eV/atom
Corrected total energy
-39.2285
eV
Raw total energy
-39.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
4.8786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9902_spg63

Decomposition

La7Ru3 SmRu2 Sm7Ru3

Computed at

2023-06-18 08:41:59.045167

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: agm005646675).

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 agm005646675
data_agm005646675
_cell_length_a     3.94186
_cell_length_b     6.40721
_cell_length_c     6.79060
_cell_angle_alpha  89.01450
_cell_angle_beta   89.99999
_cell_angle_gamma  107.91555
_cell_volume       163.16265
_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 0.50382 0.00764 0.23435 1.00000
  La2 La 0.22877 0.45756 0.48797 1.00000
  Sm1 Sm 0.22855 0.45708 0.98480 1.00000
  Sm2 Sm 0.95160 0.90320 0.74553 1.00000
  Ru1 Ru 0.84852 0.69705 0.22889 1.00000
  Ru2 Ru 0.61584 0.23168 0.73164 1.00000
Get direct link