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LaSm5Ho6

Alexandria ALEX

Alex-ID: agm006117762 · Space group: C2/m (#12)

Basic Information

Formula
LaSm5Ho6
Alex-ID
agm006117762
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.37
ų
Cell a
6.2187
Å
Cell b
8.0038
Å
Cell c
8.0038
Å
α angle
84.62
°
β angle
97.51
°
γ angle
97.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm5Ho6
Ho
6.00 · 50.0%
Sm
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-55.7494
eV
Raw total energy
-55.7494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
17.5296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

La3Sm5 Sm2Ho7 Sm

Computed at

2023-08-30 05:32:23.702264

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: agm006117762).

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 agm006117762
data_agm006117762
_cell_length_a     6.21867
_cell_length_b     8.00379
_cell_length_c     8.00379
_cell_angle_alpha  84.62365
_cell_angle_beta   97.51089
_cell_angle_gamma  97.51087
_cell_volume       390.37406
_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
  Ho1 Ho 0.75023 0.91631 0.58221 1.00000
  Ho2 Ho 0.24977 0.41779 0.08369 1.00000
  Ho3 Ho 0.25152 0.74952 0.74952 1.00000
  Ho4 Ho 0.74848 0.25048 0.25048 1.00000
  Ho5 Ho 0.75023 0.58221 0.91631 1.00000
  Ho6 Ho 0.24977 0.08369 0.41779 1.00000
  Sm1 Sm 0.50000 0.83193 0.16807 1.00000
  Sm2 Sm 1.00000 0.66563 0.33437 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.00000 0.33437 0.66563 1.00000
  Sm5 Sm 0.50000 0.16807 0.83193 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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