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La2Sm

Alexandria ALEX

Alex-ID: agm090301151 · Space group: C2/c (#15)

Basic Information

Formula
La2Sm
Alex-ID
agm090301151
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.80
ų
Cell a
6.4239
Å
Cell b
6.4164
Å
Cell c
6.4070
Å
α angle
80.17
°
β angle
120.10
°
γ angle
109.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm
La
4.00 · 66.7%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-29.0380
eV
Raw total energy
-29.0380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
11.6276
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_899_spg2

Decomposition

La5Sm LaSm

Computed at

2025-04-15 01:15:45

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: agm090301151).

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 agm090301151
data_agm090301151
_cell_length_a     6.42388
_cell_length_b     6.41638
_cell_length_c     6.40697
_cell_angle_alpha  80.16638
_cell_angle_beta   120.09693
_cell_angle_gamma  109.92567
_cell_volume       214.80120
_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 0.75203 0.24999 0.00067 1.00000
  La2 La 0.08581 0.25010 0.66889 1.00000
  La3 La 0.24797 0.75001 0.99933 1.00000
  La4 La 0.91419 0.74990 0.33111 1.00000
  Sm1 Sm 0.41923 0.25008 0.33627 1.00000
  Sm2 Sm 0.58077 0.74992 0.66373 1.00000
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