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LaDy15Sc4

Alexandria ALEX

Alex-ID: agm006036740 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaDy15Sc4
Alex-ID
agm006036740
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
604.79
ų
Cell a
4.9468
Å
Cell b
4.9468
Å
Cell c
24.7146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy15Sc4
La
1.00 · 5.0%
Dy
15.00 · 75.0%
Sc
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
0.0420
eV/atom
Corrected total energy
-98.4689
eV
Raw total energy
-98.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
30.3882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

LaDy4 Dy Sc

Computed at

2023-08-16 11:38:57.969075

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: agm006036740).

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 agm006036740
data_agm006036740
_cell_length_a     4.94681
_cell_length_b     4.94681
_cell_length_c     24.71458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       604.78989
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.20546 1.00000
  Dy3 Dy 0.50000 0.50000 0.40148 1.00000
  Dy4 Dy 0.50000 0.50000 0.59852 1.00000
  Dy5 Dy 0.50000 0.50000 0.79454 1.00000
  Dy6 Dy 0.50000 0.00000 0.10607 1.00000
  Dy7 Dy 0.50000 0.00000 0.30292 1.00000
  Dy8 Dy 0.50000 0.00000 0.50000 1.00000
  Dy9 Dy 0.50000 0.00000 0.69708 1.00000
  Dy10 Dy 0.50000 0.00000 0.89393 1.00000
  Dy11 Dy 0.00000 0.50000 0.10607 1.00000
  Dy12 Dy 0.00000 0.50000 0.30292 1.00000
  Dy13 Dy 0.00000 0.50000 0.50000 1.00000
  Dy14 Dy 0.00000 0.50000 0.69708 1.00000
  Dy15 Dy 0.00000 0.50000 0.89393 1.00000
  Sc1 Sc 0.00000 0.00000 0.20398 1.00000
  Sc2 Sc 0.00000 0.00000 0.40145 1.00000
  Sc3 Sc 0.00000 0.00000 0.59855 1.00000
  Sc4 Sc 0.00000 0.00000 0.79602 1.00000
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