Navigation

HEAS Data Platform · Materials Science Database

La11Sm

Alexandria ALEX

Alex-ID: agm014857791 · Space group: C2/m (#12)

Basic Information

Formula
La11Sm
Alex-ID
agm014857791
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.79
ų
Cell a
9.8337
Å
Cell b
9.8337
Å
Cell c
6.4377
Å
α angle
90.02
°
β angle
89.98
°
γ angle
135.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11Sm
La
11.00 · 91.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-58.8141
eV
Raw total energy
-58.8141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
24.1681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_70_spg12

Decomposition

La5Sm La

Computed at

2025-02-05 11:39:37

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: agm014857791).

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 agm014857791
data_agm014857791
_cell_length_a     9.83372
_cell_length_b     9.83372
_cell_length_c     6.43770
_cell_angle_alpha  90.02316
_cell_angle_beta   89.97684
_cell_angle_gamma  135.70061
_cell_volume       434.78578
_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 0.58316 0.91644 0.66647 1.00000
  La2 La 0.08356 0.41684 0.66647 1.00000
  La3 La 0.74998 0.74998 0.00000 1.00000
  La4 La 0.25002 0.25002 0.00000 1.00000
  La5 La 0.91644 0.58316 0.33353 1.00000
  La6 La 0.41684 0.08356 0.33353 1.00000
  La7 La 0.16620 0.83380 0.83320 1.00000
  La8 La 0.33301 0.66699 0.16627 1.00000
  La9 La 0.50000 0.50000 0.50000 1.00000
  La10 La 0.66699 0.33301 0.83373 1.00000
  La11 La 0.83380 0.16620 0.16680 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
Get direct link