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La5Sm2

Alexandria ALEX

Alex-ID: agm007802102 · Space group: C2/m (#12)

Basic Information

Formula
La5Sm2
Alex-ID
agm007802102
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.22
ų
Cell a
8.2997
Å
Cell b
8.2997
Å
Cell c
9.0457
Å
α angle
68.33
°
β angle
68.33
°
γ angle
25.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sm2
La
5.00 · 71.4%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-33.9904
eV
Raw total energy
-33.9904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

La5Sm LaSm

Computed at

2024-05-14 12:07:47.966216

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: agm007802102).

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 agm007802102
data_agm007802102
_cell_length_a     8.29974
_cell_length_b     8.29974
_cell_length_c     9.04566
_cell_angle_alpha  68.32661
_cell_angle_beta   68.32661
_cell_angle_gamma  25.71476
_cell_volume       250.21538
_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 0.28554 0.28554 0.64375 1.00000
  La2 La 0.71446 0.71446 0.35625 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.57042 0.57042 0.78803 1.00000
  La5 La 0.42958 0.42958 0.21197 1.00000
  Sm1 Sm 0.85524 0.85524 0.93042 1.00000
  Sm2 Sm 0.14476 0.14476 0.06958 1.00000
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