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La2Dy6Mg

Alexandria ALEX

Alex-ID: agm003482045 · Space group: Pnnm (#58)

Basic Information

Formula
La2Dy6Mg
Alex-ID
agm003482045
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
572.19
ų
Cell a
5.5002
Å
Cell b
10.0363
Å
Cell c
10.3654
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy6Mg
La
4.00 · 22.2%
Dy
12.00 · 66.7%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0732
eV/atom
Corrected total energy
-76.8271
eV
Raw total energy
-76.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
28.3993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

LaDy4 Dy LaMg

Computed at

2022-02-28 15:12:42.299073

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: agm003482045).

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 agm003482045
data_agm003482045
_cell_length_a     5.50020
_cell_length_b     10.03631
_cell_length_c     10.36543
_cell_angle_alpha  89.99173
_cell_angle_beta   89.98932
_cell_angle_gamma  90.00005
_cell_volume       572.19007
_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 0.99997 0.30800 0.76214 1.00000
  La2 La 0.50003 0.80791 0.73788 1.00000
  La3 La 0.49997 0.19209 0.26212 1.00000
  La4 La 0.00003 0.69200 0.23786 1.00000
  Dy1 Dy 0.00006 0.01669 0.17479 1.00000
  Dy2 Dy 0.00013 0.67506 0.56212 1.00000
  Dy3 Dy 0.00007 0.64136 0.88890 1.00000
  Dy4 Dy 0.49993 0.14137 0.61114 1.00000
  Dy5 Dy 0.49987 0.17512 0.93791 1.00000
  Dy6 Dy 0.49994 0.51670 0.32515 1.00000
  Dy7 Dy 0.99994 0.98331 0.82521 1.00000
  Dy8 Dy 0.99987 0.32494 0.43788 1.00000
  Dy9 Dy 0.99993 0.35864 0.11110 1.00000
  Dy10 Dy 0.50007 0.85863 0.38886 1.00000
  Dy11 Dy 0.50013 0.82488 0.06209 1.00000
  Dy12 Dy 0.50006 0.48330 0.67485 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
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