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La7Sm

Alexandria ALEX

Alex-ID: agm017486042 · Space group: Cmmm (#65)

Basic Information

Formula
La7Sm
Alex-ID
agm017486042
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
289.57
ų
Cell a
8.3097
Å
Cell b
8.3097
Å
Cell c
5.2536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Sm
La
7.00 · 87.5%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-39.1381
eV
Raw total energy
-39.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.8531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_75_spg187

Decomposition

La5Sm La

Computed at

2025-03-01 07:13:34

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: agm017486042).

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 agm017486042
data_agm017486042
_cell_length_a     8.30965
_cell_length_b     8.30965
_cell_length_c     5.25355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.03632
_cell_volume       289.57413
_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 0.62510 0.87416 0.00000 1.00000
  La2 La 0.37490 0.12584 0.00000 1.00000
  La3 La 0.12584 0.37490 0.00000 1.00000
  La4 La 0.87416 0.62510 0.00000 1.00000
  La5 La 0.50000 0.50000 0.50000 1.00000
  La6 La 0.24941 0.75059 0.50000 1.00000
  La7 La 0.75059 0.24941 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
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