Navigation

HEAS Data Platform · Materials Science Database

La2Dy4Mg

Alexandria ALEX

Alex-ID: agm017139488 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Dy4Mg
Alex-ID
agm017139488
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.79
ų
Cell a
16.9606
Å
Cell b
16.9606
Å
Cell c
16.9606
Å
α angle
167.63
°
β angle
167.63
°
γ angle
17.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy4Mg
La
2.00 · 28.6%
Dy
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-29.8759
eV
Raw total energy
-29.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.3828
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1479_spg65

Decomposition

LaDy4 LaMg

Computed at

2025-05-06 03:19:15

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: agm017139488).

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 agm017139488
data_agm017139488
_cell_length_a     16.96063
_cell_length_b     16.96063
_cell_length_c     16.96063
_cell_angle_alpha  167.63277
_cell_angle_beta   167.63277
_cell_angle_gamma  17.52419
_cell_volume       223.78962
_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 0.71045 0.71045 0.00000 1.00000
  La2 La 0.28955 0.28955 0.00000 1.00000
  Dy1 Dy 0.56137 0.56137 0.00000 1.00000
  Dy2 Dy 0.43863 0.43863 0.00000 1.00000
  Dy3 Dy 0.86765 0.86765 0.00000 1.00000
  Dy4 Dy 0.13235 0.13235 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link