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La3DyMg2

Alexandria ALEX

Alex-ID: agm033335595 · Space group: Cmmm (#65)

Basic Information

Formula
La3DyMg2
Alex-ID
agm033335595
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.42
ų
Cell a
9.1646
Å
Cell b
9.1646
Å
Cell c
3.8842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3DyMg2
La
3.00 · 50.0%
Dy
1.00 · 16.7%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.0358
eV/atom
Corrected total energy
-22.7899
eV
Raw total energy
-22.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.6259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4683_spg1

Decomposition

La5Dy LaDy4 LaMg

Computed at

2025-04-14 02:53:10

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: agm033335595).

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 agm033335595
data_agm033335595
_cell_length_a     9.16463
_cell_length_b     9.16463
_cell_length_c     3.88422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.41910
_cell_volume       194.42347
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.67329 0.32671 0.00000 1.00000
  La3 La 0.32671 0.67329 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.16234 0.83766 0.50000 1.00000
  Mg2 Mg 0.83766 0.16234 0.50000 1.00000
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