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LaSmHo5

Alexandria ALEX

Alex-ID: agm005757244 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LaSmHo5
Alex-ID
agm005757244
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
460.70
ų
Cell a
6.7876
Å
Cell b
6.7876
Å
Cell c
13.8040
Å
α angle
61.17
°
β angle
61.17
°
γ angle
60.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmHo5
La
2.00 · 14.3%
Sm
2.00 · 14.3%
Ho
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
0.2001
eV/atom
Corrected total energy
-62.2858
eV
Raw total energy
-62.2858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
18.8495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

La3Sm5 Sm2Ho7 LaHo2

Computed at

2023-07-14 08:47:40.516996

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: agm005757244).

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 agm005757244
data_agm005757244
_cell_length_a     6.78758
_cell_length_b     6.78758
_cell_length_c     13.80404
_cell_angle_alpha  61.17145
_cell_angle_beta   61.17145
_cell_angle_gamma  60.91817
_cell_volume       460.69694
_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 0.72492 0.27508 0.75000 1.00000
  La2 La 0.27508 0.72492 0.25000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.16947 0.39459 0.74767 1.00000
  Ho2 Ho 0.63534 0.70130 0.50116 1.00000
  Ho3 Ho 0.39459 0.16947 0.24767 1.00000
  Ho4 Ho 0.15888 0.84112 0.75000 1.00000
  Ho5 Ho 0.29870 0.36466 0.99884 1.00000
  Ho6 Ho 0.70130 0.63534 0.00116 1.00000
  Ho7 Ho 0.84112 0.15888 0.25000 1.00000
  Ho8 Ho 0.60541 0.83053 0.75233 1.00000
  Ho9 Ho 0.36466 0.29870 0.49884 1.00000
  Ho10 Ho 0.83053 0.60541 0.25233 1.00000
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