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La2YHoO6

Alexandria ALEX

Alex-ID: agm053759293 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La2YHoO6
Alex-ID
agm053759293
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
309.33
ų
Cell a
5.9028
Å
Cell b
6.1070
Å
Cell c
10.4135
Å
α angle
90.00
°
β angle
124.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YHoO6
La
4.00 · 20.0%
Y
2.00 · 10.0%
Ho
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-3.9068
eV/atom
Corrected total energy
-179.4265
eV
Raw total energy
-170.9990
eV

Electronic Structure

Indirect band gap
4.4120
eV
Direct band gap
4.4120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

La2O3 Y5Ho11O24 Y2O3

Computed at

2024-12-09 05:16:54.055721

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: agm053759293).

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 agm053759293
data_agm053759293
_cell_length_a     5.90280
_cell_length_b     6.10704
_cell_length_c     10.41347
_cell_angle_alpha  90.00000
_cell_angle_beta   124.51043
_cell_angle_gamma  90.00000
_cell_volume       309.33164
_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 0.23420 0.95222 0.25013 1.00000
  La2 La 0.23420 0.54778 0.75013 1.00000
  La3 La 0.76580 0.04778 0.74987 1.00000
  La4 La 0.76580 0.45222 0.24987 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  O1 O 0.76238 0.69258 0.06985 1.00000
  O2 O 0.76238 0.80742 0.56985 1.00000
  O3 O 0.23762 0.30742 0.93015 1.00000
  O4 O 0.23762 0.19258 0.43015 1.00000
  O5 O 0.12019 0.69438 0.42953 1.00000
  O6 O 0.12019 0.80562 0.92953 1.00000
  O7 O 0.87981 0.30562 0.57047 1.00000
  O8 O 0.87981 0.19438 0.07047 1.00000
  O9 O 0.38000 0.56115 0.24883 1.00000
  O10 O 0.38000 0.93885 0.74883 1.00000
  O11 O 0.62000 0.43885 0.75117 1.00000
  O12 O 0.62000 0.06115 0.25117 1.00000
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