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La(DyIn)2

Alexandria ALEX

Alex-ID: agm003389445 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La(DyIn)2
Alex-ID
agm003389445
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
317.57
ų
Cell a
4.6918
Å
Cell b
4.6918
Å
Cell c
14.8031
Å
α angle
99.12
°
β angle
99.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(DyIn)2
La
2.00 · 20.0%
Dy
4.00 · 40.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2405
eV/atom
Formation energy
-0.1708
eV/atom
Corrected total energy
-41.0561
eV
Raw total energy
-41.0561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.2911
Total magnetisation
0.9057
μB

Additional Information

Prototype ID

AB2C2_1386_spg139

Decomposition

Dy5In3 La4DyIn3 LaIn

Computed at

2022-02-10 21:34:21.819288

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: agm003389445).

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 agm003389445
data_agm003389445
_cell_length_a     4.69178
_cell_length_b     4.69178
_cell_length_c     14.80311
_cell_angle_alpha  99.11827
_cell_angle_beta   99.11827
_cell_angle_gamma  90.00000
_cell_volume       317.56922
_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 0.63057 0.63057 0.26114 1.00000
  La2 La 0.36943 0.36943 0.73886 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.92772 0.92772 0.85543 1.00000
  Dy3 Dy 0.07228 0.07228 0.14457 1.00000
  Dy4 Dy 0.25000 0.75000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.17552 0.17551 0.35103 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.82448 0.82449 0.64897 1.00000
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