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La5Y2Ho

Alexandria ALEX

Alex-ID: agm040808495 · Space group: P2/m (#10)

Basic Information

Formula
La5Y2Ho
Alex-ID
agm040808495
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
277.89
ų
Cell a
6.3564
Å
Cell b
3.6830
Å
Cell c
12.0557
Å
α angle
90.00
°
β angle
100.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Y2Ho
La
5.00 · 62.5%
Y
2.00 · 25.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0102
eV/atom
Corrected total energy
-42.0601
eV
Raw total energy
-42.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
11.6424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_197_spg12

Decomposition

La7Y LaY2 LaHo2

Computed at

2025-07-01 13:14:38

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: agm040808495).

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 agm040808495
data_agm040808495
_cell_length_a     6.35636
_cell_length_b     3.68302
_cell_length_c     12.05568
_cell_angle_alpha  90.00000
_cell_angle_beta   100.05712
_cell_angle_gamma  90.00000
_cell_volume       277.89381
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.74926 0.00000 0.25031 1.00000
  La3 La 0.25074 0.00000 0.74969 1.00000
  La4 La 0.25237 0.50000 0.25285 1.00000
  La5 La 0.74763 0.50000 0.74715 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
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