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La2DySc2In5

Alexandria ALEX

Alex-ID: agm005143280 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2DySc2In5
Alex-ID
agm005143280
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
537.21
ų
Cell a
4.6512
Å
Cell b
10.7470
Å
Cell c
10.7470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DySc2In5
La
4.00 · 20.0%
Dy
2.00 · 10.0%
Sc
4.00 · 20.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.3869
eV/atom
Corrected total energy
-89.6776
eV
Raw total energy
-89.6776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
19.7966
Total magnetisation
-0.0071
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LaDyIn2 La2ScIn3 ScIn

Computed at

2022-07-15 04:05:05.578780

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: agm005143280).

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 agm005143280
data_agm005143280
_cell_length_a     4.65123
_cell_length_b     10.74699
_cell_length_c     10.74699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       537.20683
_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 0.67922 0.17922 1.00000
  La2 La 0.00000 0.32078 0.82078 1.00000
  La3 La 0.00000 0.17922 0.32078 1.00000
  La4 La 0.00000 0.82078 0.67922 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.11917 0.61917 1.00000
  Sc2 Sc 0.00000 0.88083 0.38083 1.00000
  Sc3 Sc 0.00000 0.61917 0.88083 1.00000
  Sc4 Sc 0.00000 0.38083 0.11917 1.00000
  In1 In 0.50000 0.20235 0.06148 1.00000
  In2 In 0.50000 0.79765 0.93852 1.00000
  In3 In 0.50000 0.06148 0.79765 1.00000
  In4 In 0.50000 0.70235 0.43852 1.00000
  In5 In 0.50000 0.93852 0.20235 1.00000
  In6 In 0.50000 0.29765 0.56148 1.00000
  In7 In 0.50000 0.56148 0.70235 1.00000
  In8 In 0.50000 0.43852 0.29765 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
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