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BaLa7Sm2

Alexandria ALEX

Alex-ID: agm012780928 · Space group: C2/m (#12)

Basic Information

Formula
BaLa7Sm2
Alex-ID
agm012780928
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.24
ų
Cell a
9.2896
Å
Cell b
9.2896
Å
Cell c
7.4337
Å
α angle
78.28
°
β angle
78.28
°
γ angle
37.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa7Sm2
Ba
1.00 · 10.0%
La
7.00 · 70.0%
Sm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
0.0885
eV/atom
Corrected total energy
-44.9766
eV
Raw total energy
-44.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_414_spg2

Decomposition

La5Sm LaSm Ba

Computed at

2024-05-28 08:34:14.749563

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: agm012780928).

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 agm012780928
data_agm012780928
_cell_length_a     9.28963
_cell_length_b     9.28963
_cell_length_c     7.43371
_cell_angle_alpha  78.28305
_cell_angle_beta   78.28305
_cell_angle_gamma  37.36067
_cell_volume       380.23683
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  La1 La 0.78671 0.78671 0.35625 1.00000
  La2 La 0.21329 0.21329 0.64375 1.00000
  La3 La 0.39935 0.39935 0.30790 1.00000
  La4 La 0.60065 0.60065 0.69210 1.00000
  La5 La 0.60093 0.60093 0.20404 1.00000
  La6 La 0.39907 0.39907 0.79596 1.00000
  La7 La 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.21614 0.21614 0.14464 1.00000
  Sm2 Sm 0.78386 0.78386 0.85536 1.00000
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