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LaDy14Sc

Alexandria ALEX

Alex-ID: agm005776025 · Space group: P4/mmm (#123)

Basic Information

Formula
LaDy14Sc
Alex-ID
agm005776025
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
500.32
ų
Cell a
7.0764
Å
Cell b
7.0764
Å
Cell c
9.9915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy14Sc
La
1.00 · 6.3%
Dy
14.00 · 87.5%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0258
eV/atom
Corrected total energy
-75.2979
eV
Raw total energy
-75.2979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
19.0013
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

LaDy4 Dy Sc

Computed at

2023-07-19 03:13:48.335203

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: agm005776025).

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 agm005776025
data_agm005776025
_cell_length_a     7.07636
_cell_length_b     7.07636
_cell_length_c     9.99153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.03720
_cell_volume       500.32483
_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 0.62485 0.37515 0.50000 1.00000
  Dy1 Dy 0.12486 0.87514 0.00000 1.00000
  Dy2 Dy 0.62511 0.37489 0.00000 1.00000
  Dy3 Dy 0.12490 0.37486 0.50000 1.00000
  Dy4 Dy 0.12509 0.37513 0.00000 1.00000
  Dy5 Dy 0.62514 0.87510 0.50000 1.00000
  Dy6 Dy 0.62487 0.87491 0.00000 1.00000
  Dy7 Dy 0.37218 0.12217 0.74919 1.00000
  Dy8 Dy 0.37218 0.12217 0.25081 1.00000
  Dy9 Dy 0.87783 0.62782 0.74919 1.00000
  Dy10 Dy 0.87783 0.62782 0.25081 1.00000
  Dy11 Dy 0.37225 0.62775 0.74925 1.00000
  Dy12 Dy 0.37225 0.62775 0.25075 1.00000
  Dy13 Dy 0.87775 0.12225 0.74922 1.00000
  Dy14 Dy 0.87775 0.12225 0.25078 1.00000
  Sc1 Sc 0.12515 0.87485 0.50000 1.00000
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