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La3Y8Ho3

Alexandria ALEX

Alex-ID: agm005689978 · Space group: Immm (#71)

Basic Information

Formula
La3Y8Ho3
Alex-ID
agm005689978
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
473.65
ų
Cell a
5.7330
Å
Cell b
9.7901
Å
Cell c
9.7902
Å
α angle
102.66
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y8Ho3
La
3.00 · 21.4%
Y
8.00 · 57.1%
Ho
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
0.1075
eV/atom
Corrected total energy
-78.7174
eV
Raw total energy
-78.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
24.7761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

LaY2 YHo8 Y5Ho

Computed at

2023-06-29 12:01:34.183062

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: agm005689978).

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 agm005689978
data_agm005689978
_cell_length_a     5.73301
_cell_length_b     9.79015
_cell_length_c     9.79016
_cell_angle_alpha  102.65766
_cell_angle_beta   72.97651
_cell_angle_gamma  72.97649
_cell_volume       473.64840
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 1.00000 0.81611 0.18389 1.00000
  La3 La 0.00000 0.18389 0.81611 1.00000
  Y1 Y 0.66148 0.12055 0.55674 1.00000
  Y2 Y 0.33852 0.87945 0.44326 1.00000
  Y3 Y 0.66148 0.55674 0.12055 1.00000
  Y4 Y 0.33852 0.44326 0.87945 1.00000
  Y5 Y 0.84039 0.76091 0.55812 1.00000
  Y6 Y 0.15961 0.23909 0.44188 1.00000
  Y7 Y 0.84039 0.55812 0.76091 1.00000
  Y8 Y 0.15961 0.44188 0.23909 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.79818 0.20225 0.20225 1.00000
  Ho3 Ho 0.20182 0.79775 0.79775 1.00000
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