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La(Dy4Sc)2

Alexandria ALEX

Alex-ID: agm005991331 · Space group: C2/m (#12)

Basic Information

Formula
La(Dy4Sc)2
Alex-ID
agm005991331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.14
ų
Cell a
4.9821
Å
Cell b
7.8655
Å
Cell c
9.2616
Å
α angle
105.33
°
β angle
105.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Dy4Sc)2
La
1.00 · 9.1%
Dy
8.00 · 72.7%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
0.0461
eV/atom
Corrected total energy
-53.9135
eV
Raw total energy
-53.9135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

LaDy4 Dy Sc

Computed at

2023-09-30 01:33:20

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: agm005991331).

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 agm005991331
data_agm005991331
_cell_length_a     4.98210
_cell_length_b     7.86551
_cell_length_c     9.26156
_cell_angle_alpha  105.32600
_cell_angle_beta   105.60279
_cell_angle_gamma  90.00000
_cell_volume       336.13661
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.68356 0.91216 0.36713 1.00000
  Dy2 Dy 0.40500 0.53859 0.81001 1.00000
  Dy3 Dy 0.14099 0.19411 0.28199 1.00000
  Dy4 Dy 0.95172 0.27447 0.90344 1.00000
  Dy5 Dy 0.85901 0.80589 0.71801 1.00000
  Dy6 Dy 0.59500 0.46141 0.18999 1.00000
  Dy7 Dy 0.31644 0.08784 0.63287 1.00000
  Dy8 Dy 0.04828 0.72553 0.09656 1.00000
  Sc1 Sc 0.22881 0.63510 0.45762 1.00000
  Sc2 Sc 0.77119 0.36490 0.54238 1.00000
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