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La4Dy15Sc

Alexandria ALEX

Alex-ID: agm006036735 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Dy15Sc
Alex-ID
agm006036735
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
645.08
ų
Cell a
5.0643
Å
Cell b
5.0643
Å
Cell c
25.1525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Dy15Sc
La
4.00 · 20.0%
Dy
15.00 · 75.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-94.3821
eV
Raw total energy
-94.3821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

La5Dy LaDy4 Sc

Computed at

2023-08-16 13:12:55.026896

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: agm006036735).

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 agm006036735
data_agm006036735
_cell_length_a     5.06425
_cell_length_b     5.06425
_cell_length_c     25.15252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       645.07804
_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 1.00000 0.19773 1.00000
  La2 La 0.00000 1.00000 0.39855 1.00000
  La3 La 0.00000 0.00000 0.60145 1.00000
  La4 La 0.00000 0.00000 0.80227 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.19580 1.00000
  Dy3 Dy 0.50000 0.50000 0.39888 1.00000
  Dy4 Dy 0.50000 0.50000 0.60112 1.00000
  Dy5 Dy 0.50000 0.50000 0.80420 1.00000
  Dy6 Dy 0.50000 1.00000 0.09425 1.00000
  Dy7 Dy 0.50000 1.00000 0.29738 1.00000
  Dy8 Dy 0.50000 0.00000 0.50000 1.00000
  Dy9 Dy 0.50000 0.00000 0.70262 1.00000
  Dy10 Dy 0.50000 0.00000 0.90575 1.00000
  Dy11 Dy 0.00000 0.50000 0.09425 1.00000
  Dy12 Dy 0.00000 0.50000 0.29738 1.00000
  Dy13 Dy 0.00000 0.50000 0.50000 1.00000
  Dy14 Dy 0.00000 0.50000 0.70262 1.00000
  Dy15 Dy 0.00000 0.50000 0.90575 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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