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La3DyIn4

Alexandria ALEX

Alex-ID: agm017395578 · Space group: I4/mmm (#139)

Basic Information

Formula
La3DyIn4
Alex-ID
agm017395578
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.63
ų
Cell a
8.7473
Å
Cell b
8.7473
Å
Cell c
8.7473
Å
α angle
143.21
°
β angle
143.21
°
γ angle
53.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3DyIn4
La
3.00 · 37.5%
Dy
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-34.3453
eV
Raw total energy
-34.3453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.8852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LaDyIn2 LaIn

Computed at

2025-02-07 06:48:10

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: agm017395578).

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 agm017395578
data_agm017395578
_cell_length_a     8.74727
_cell_length_b     8.74727
_cell_length_c     8.74727
_cell_angle_alpha  143.20518
_cell_angle_beta   143.20518
_cell_angle_gamma  53.01750
_cell_volume       238.63091
_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 0.00000 0.00000 1.00000
  La2 La 0.74401 0.74401 0.00000 1.00000
  La3 La 0.25599 0.25599 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  In1 In 0.88006 0.38006 0.50000 1.00000
  In2 In 0.11994 0.61994 0.50000 1.00000
  In3 In 0.61994 0.11994 0.50000 1.00000
  In4 In 0.38006 0.88006 0.50000 1.00000
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