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La3Sm2YHo6

Alexandria ALEX

Alex-ID: agm024365148 · Space group: P-31m (#162)

Basic Information

Formula
La3Sm2YHo6
Alex-ID
agm024365148
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
393.36
ų
Cell a
6.2634
Å
Cell b
6.2634
Å
Cell c
11.5780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm2YHo6
La
3.00 · 25.0%
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-58.1641
eV
Raw total energy
-58.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
15.7019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Sm4YHo LaY2 LaHo2

Computed at

2025-01-22 04:07:15

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: agm024365148).

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 agm024365148
data_agm024365148
_cell_length_a     6.26345
_cell_length_b     6.26345
_cell_length_c     11.57804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.36209
_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 0.66667 0.33333 0.50000 1.00000
  La2 La 0.33333 0.66667 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33333 0.66667 0.00000 1.00000
  Sm2 Sm 0.66667 0.33333 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33387 0.00000 0.24723 1.00000
  Ho2 Ho 0.33387 0.33387 0.75277 1.00000
  Ho3 Ho 0.66613 0.00000 0.75277 1.00000
  Ho4 Ho 0.00000 0.33387 0.24723 1.00000
  Ho5 Ho 0.66613 0.66613 0.24723 1.00000
  Ho6 Ho 0.00000 0.66613 0.75277 1.00000
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