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La3HoSi4

Alexandria ALEX

Alex-ID: agm003550128 · Space group: Immm (#71)

Basic Information

Formula
La3HoSi4
Alex-ID
agm003550128
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.00
ų
Cell a
4.2991
Å
Cell b
6.3245
Å
Cell c
9.0496
Å
α angle
110.46
°
β angle
103.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HoSi4
La
3.00 · 37.5%
Ho
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
-0.5650
eV/atom
Corrected total energy
-45.5727
eV
Raw total energy
-45.5727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.5984
Total magnetisation
0.5239
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

HoSi LaSi

Computed at

2022-03-23 02:31:58.720775

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: agm003550128).

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 agm003550128
data_agm003550128
_cell_length_a     4.29913
_cell_length_b     6.32446
_cell_length_c     9.04963
_cell_angle_alpha  110.46108
_cell_angle_beta   103.74084
_cell_angle_gamma  90.00000
_cell_volume       223.00070
_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 0.50000 0.00000 1.00000
  La2 La 0.19530 0.19523 0.39059 1.00000
  La3 La 0.80470 0.80477 0.60941 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37226 0.55749 0.74452 1.00000
  Si2 Si 0.62774 0.44251 0.25548 1.00000
  Si3 Si 0.62774 0.81314 0.25548 1.00000
  Si4 Si 0.37226 0.18686 0.74452 1.00000
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