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La12Dy3Sc

Alexandria ALEX

Alex-ID: agm005907124 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La12Dy3Sc
Alex-ID
agm005907124
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
556.02
ų
Cell a
5.1792
Å
Cell b
5.1792
Å
Cell c
20.7279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Dy3Sc
La
12.00 · 75.0%
Dy
3.00 · 18.8%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-79.0280
eV
Raw total energy
-79.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
21.1567
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

La5Dy LaDy4 Sc

Computed at

2023-07-27 17:28:48.673151

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: agm005907124).

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 agm005907124
data_agm005907124
_cell_length_a     5.17924
_cell_length_b     5.17924
_cell_length_c     20.72789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       556.01658
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.24824 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.75176 1.00000
  La5 La 0.50000 0.00000 0.12194 1.00000
  La6 La 0.50000 0.00000 0.37387 1.00000
  La7 La 0.50000 0.00000 0.62613 1.00000
  La8 La 0.50000 0.00000 0.87806 1.00000
  La9 La 0.00000 0.50000 0.12194 1.00000
  La10 La 0.00000 0.50000 0.37387 1.00000
  La11 La 0.00000 0.50000 0.62613 1.00000
  La12 La 0.00000 0.50000 0.87806 1.00000
  Dy1 Dy 0.00000 0.00000 0.24762 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.75238 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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