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LaSmHo2

Alexandria ALEX

Alex-ID: agm013386512 · Space group: R3m (#160)

Basic Information

Formula
LaSmHo2
Alex-ID
agm013386512
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
132.90
ų
Cell a
11.9106
Å
Cell b
11.9106
Å
Cell c
11.9106
Å
α angle
17.47
°
β angle
17.47
°
γ angle
17.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmHo2
La
1.00 · 25.0%
Sm
1.00 · 25.0%
Ho
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-18.7066
eV
Raw total energy
-18.7065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
4.8403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_19_spg166

Decomposition

La3Sm5 Sm2Ho7 LaHo2

Computed at

2025-04-16 15:54:44

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: agm013386512).

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 agm013386512
data_agm013386512
_cell_length_a     11.91062
_cell_length_b     11.91062
_cell_length_c     11.91062
_cell_angle_alpha  17.46968
_cell_angle_beta   17.46968
_cell_angle_gamma  17.46968
_cell_volume       132.89522
_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 0.50092 0.50092 0.50092 1.00000
  Sm1 Sm 0.66638 0.66638 0.66638 1.00000
  Ho1 Ho 0.08098 0.08098 0.08098 1.00000
  Ho2 Ho 0.25173 0.25173 0.25173 1.00000
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