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La2Y2Ho5

Alexandria ALEX

Alex-ID: agm009123775 · Space group: P-1 (#2)

Basic Information

Formula
La2Y2Ho5
Alex-ID
agm009123775
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
293.31
ų
Cell a
6.2298
Å
Cell b
6.1979
Å
Cell c
8.0040
Å
α angle
82.67
°
β angle
75.12
°
γ angle
80.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y2Ho5
La
2.00 · 22.2%
Y
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-45.4229
eV
Raw total energy
-45.4229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5397
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

LaY2 YHo8 LaHo2

Computed at

2024-05-15 22:36:35.710806

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: agm009123775).

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 agm009123775
data_agm009123775
_cell_length_a     6.22981
_cell_length_b     6.19790
_cell_length_c     8.00396
_cell_angle_alpha  82.66577
_cell_angle_beta   75.12382
_cell_angle_gamma  80.36212
_cell_volume       293.30747
_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 0.22024 0.44473 0.11301 1.00000
  La2 La 0.77976 0.55527 0.88699 1.00000
  Y1 Y 0.66519 0.33210 0.33658 1.00000
  Y2 Y 0.33481 0.66790 0.66342 1.00000
  Ho1 Ho 0.11089 0.21938 0.55562 1.00000
  Ho2 Ho 0.88911 0.78062 0.44438 1.00000
  Ho3 Ho 0.55521 0.10979 0.77596 1.00000
  Ho4 Ho 0.44479 0.89021 0.22404 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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