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La2(SmHo)5

Alexandria ALEX

Alex-ID: agm005653125 · Space group: C2/m (#12)

Basic Information

Formula
La2(SmHo)5
Alex-ID
agm005653125
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.31
ų
Cell a
5.0927
Å
Cell b
10.8314
Å
Cell c
8.0665
Å
α angle
98.49
°
β angle
71.60
°
γ angle
76.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(SmHo)5
La
2.00 · 16.7%
Sm
5.00 · 41.7%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-56.0681
eV
Raw total energy
-56.0681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
18.3371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La3Sm5 Sm2Ho7 Sm

Computed at

2023-06-19 01:38:19.193587

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: agm005653125).

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 agm005653125
data_agm005653125
_cell_length_a     5.09268
_cell_length_b     10.83136
_cell_length_c     8.06650
_cell_angle_alpha  98.49404
_cell_angle_beta   71.59881
_cell_angle_gamma  76.40309
_cell_volume       398.31351
_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 0.33496 0.50046 0.82963 1.00000
  La2 La 0.66504 0.49954 0.17037 1.00000
  Sm1 Sm 0.67046 0.24552 0.41356 1.00000
  Sm2 Sm 0.00314 0.24576 0.74795 1.00000
  Sm3 Sm 0.99686 0.75424 0.25205 1.00000
  Sm4 Sm 0.32954 0.75448 0.58644 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.66474 0.75409 0.91643 1.00000
  Ho3 Ho 0.33397 0.99876 0.33330 1.00000
  Ho4 Ho 0.66603 0.00124 0.66670 1.00000
  Ho5 Ho 0.33526 0.24591 0.08357 1.00000
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