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La2Nd2Dy2Mg

Alexandria ALEX

Alex-ID: agm017430169 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Nd2Dy2Mg
Alex-ID
agm017430169
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.90
ų
Cell a
16.9790
Å
Cell b
16.9790
Å
Cell c
16.9790
Å
α angle
167.43
°
β angle
167.43
°
γ angle
17.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Dy2Mg
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-30.2356
eV
Raw total energy
-30.2356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
10.3368
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

LaDy4 La3Nd5 LaNd LaNdMg2

Computed at

2025-05-06 09:29:05

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: agm017430169).

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 agm017430169
data_agm017430169
_cell_length_a     16.97899
_cell_length_b     16.97899
_cell_length_c     16.97899
_cell_angle_alpha  167.42774
_cell_angle_beta   167.42774
_cell_angle_gamma  17.81589
_cell_volume       231.90126
_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 0.36698 0.36698 0.00000 1.00000
  La2 La 0.63302 0.63302 0.00000 1.00000
  Nd1 Nd 0.21176 0.21176 0.00000 1.00000
  Nd2 Nd 0.78824 0.78824 0.00000 1.00000
  Dy1 Dy 0.05845 0.05845 0.00000 1.00000
  Dy2 Dy 0.94155 0.94155 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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