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LaSm6Er

Alexandria ALEX

Alex-ID: agm005778699 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaSm6Er
Alex-ID
agm005778699
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.57
ų
Cell a
5.8933
Å
Cell b
5.8933
Å
Cell c
9.0988
Å
α angle
78.78
°
β angle
78.78
°
γ angle
74.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm6Er
La
1.00 · 12.5%
Sm
6.00 · 75.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3718
eV/atom
Formation energy
0.3690
eV/atom
Corrected total energy
-34.8791
eV
Raw total energy
-34.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
14.4637
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_246_spg12

Decomposition

SmEr2 La3Sm5 Sm

Computed at

2023-07-24 22:52:06.624264

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: agm005778699).

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 agm005778699
data_agm005778699
_cell_length_a     5.89331
_cell_length_b     5.89331
_cell_length_c     9.09882
_cell_angle_alpha  78.78341
_cell_angle_beta   78.78340
_cell_angle_gamma  74.71734
_cell_volume       295.56806
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.48692 0.95921 0.69701 1.00000
  Sm2 Sm 0.95921 0.48692 0.69701 1.00000
  Sm3 Sm 0.04079 0.51308 0.30299 1.00000
  Sm4 Sm 0.51308 0.04079 0.30299 1.00000
  Sm5 Sm 0.62756 0.62756 0.07586 1.00000
  Sm6 Sm 0.37244 0.37244 0.92414 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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