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La5Sm4

Alexandria ALEX

Alex-ID: agm007809543 · Space group: Immm (#71)

Basic Information

Formula
La5Sm4
Alex-ID
agm007809543
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.64
ų
Cell a
9.4194
Å
Cell b
9.4194
Å
Cell c
9.4194
Å
α angle
156.92
°
β angle
95.09
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sm4
La
5.00 · 55.6%
Sm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
0.0417
eV/atom
Corrected total energy
-43.1564
eV
Raw total energy
-43.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_81_spg139

Decomposition

La5Sm LaSm

Computed at

2024-05-04 11:58:08.293652

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: agm007809543).

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 agm007809543
data_agm007809543
_cell_length_a     9.41942
_cell_length_b     9.41942
_cell_length_c     9.41942
_cell_angle_alpha  156.91562
_cell_angle_beta   95.09468
_cell_angle_gamma  89.49979
_cell_volume       320.64256
_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 0.37364 0.37364 0.00000 1.00000
  La2 La 0.62636 0.62636 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.29279 0.00000 0.29279 1.00000
  La5 La 0.70721 0.00000 0.70721 1.00000
  Sm1 Sm 0.66646 0.31102 0.35544 1.00000
  Sm2 Sm 0.04442 0.68898 0.35544 1.00000
  Sm3 Sm 0.33354 0.68898 0.64456 1.00000
  Sm4 Sm 0.95558 0.31102 0.64456 1.00000
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