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La2Ho2Si2O

Alexandria ALEX

Alex-ID: agm024056419 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Ho2Si2O
Alex-ID
agm024056419
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.73
ų
Cell a
8.7536
Å
Cell b
8.7536
Å
Cell c
8.7536
Å
α angle
149.95
°
β angle
149.95
°
γ angle
43.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho2Si2O
La
2.00 · 28.6%
Ho
2.00 · 28.6%
Si
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.4389
eV/atom
Corrected total energy
-44.8884
eV
Raw total energy
-44.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.1641
Total magnetisation
1.1967
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

La2HoSi2 Ho5Si3 Ho2O3 La

Computed at

2025-06-26 06:26:41

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: agm024056419).

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 agm024056419
data_agm024056419
_cell_length_a     8.75357
_cell_length_b     8.75357
_cell_length_c     8.75357
_cell_angle_alpha  149.95222
_cell_angle_beta   149.95222
_cell_angle_gamma  43.01155
_cell_volume       167.73336
_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 0.17688 0.17688 0.00000 1.00000
  La2 La 0.82312 0.82312 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.37280 0.37280 0.00000 1.00000
  Si2 Si 0.62720 0.62720 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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