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La(Y5Ho2)2

Alexandria ALEX

Alex-ID: agm005996763 · Space group: I4/m (#87)

Basic Information

Formula
La(Y5Ho2)2
Alex-ID
agm005996763
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
541.80
ų
Cell a
6.5584
Å
Cell b
9.6626
Å
Cell c
9.6626
Å
α angle
83.39
°
β angle
70.16
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Y5Ho2)2
La
1.00 · 6.7%
Y
10.00 · 66.7%
Ho
4.00 · 26.7%

Energy & Stability

Energy above hull
0.5652
eV/atom
Formation energy
0.5586
eV/atom
Corrected total energy
-79.4924
eV
Raw total energy
-79.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
30.8015
Total magnetisation
0.0149
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

LaY2 YHo8 Y5Ho

Computed at

2023-08-08 21:22:21.184095

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: agm005996763).

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 agm005996763
data_agm005996763
_cell_length_a     6.55836
_cell_length_b     9.66257
_cell_length_c     9.66257
_cell_angle_alpha  83.38648
_cell_angle_beta   70.16154
_cell_angle_gamma  70.16154
_cell_volume       541.80075
_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
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.62193 0.42047 0.83734 1.00000
  Y3 Y 0.95760 0.16266 0.42047 1.00000
  Y4 Y 0.54074 0.83734 0.57953 1.00000
  Y5 Y 0.87973 0.57953 0.16266 1.00000
  Y6 Y 0.37807 0.57953 0.16266 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.12027 0.42047 0.83734 1.00000
  Y9 Y 0.45926 0.16266 0.42047 1.00000
  Y10 Y 0.04240 0.83734 0.57953 1.00000
  Ho1 Ho 0.43341 0.89426 0.23893 1.00000
  Ho2 Ho 0.67233 0.76107 0.89426 1.00000
  Ho3 Ho 0.32767 0.23893 0.10574 1.00000
  Ho4 Ho 0.56659 0.10574 0.76107 1.00000
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