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La3DySi4

Alexandria ALEX

Alex-ID: agm003550127 · Space group: Immm (#71)

Basic Information

Formula
La3DySi4
Alex-ID
agm003550127
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.44
ų
Cell a
4.2909
Å
Cell b
6.3426
Å
Cell c
9.0590
Å
α angle
110.49
°
β angle
103.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3DySi4
La
3.00 · 37.5%
Dy
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
-0.5628
eV/atom
Corrected total energy
-45.5807
eV
Raw total energy
-45.5807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.4587
Total magnetisation
0.5950
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

DySi LaSi

Computed at

2022-03-23 02:33:58.464657

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: agm003550127).

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 agm003550127
data_agm003550127
_cell_length_a     4.29091
_cell_length_b     6.34257
_cell_length_c     9.05903
_cell_angle_alpha  110.49078
_cell_angle_beta   103.69956
_cell_angle_gamma  90.00000
_cell_volume       223.44259
_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 0.19538 0.19538 0.39075 1.00000
  La3 La 0.80462 0.80462 0.60925 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37207 0.55686 0.74414 1.00000
  Si2 Si 0.62793 0.44314 0.25586 1.00000
  Si3 Si 0.62793 0.81270 0.25587 1.00000
  Si4 Si 0.37207 0.18730 0.74413 1.00000
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