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LaNd2Dy4Mg

Alexandria ALEX

Alex-ID: agm004863928 · Space group: P4/mmm (#123)

Basic Information

Formula
LaNd2Dy4Mg
Alex-ID
agm004863928
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
258.59
ų
Cell a
5.0089
Å
Cell b
11.4485
Å
Cell c
5.0142
Å
α angle
64.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Dy4Mg
La
1.00 · 12.5%
Nd
2.00 · 25.0%
Dy
4.00 · 50.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-34.2141
eV
Raw total energy
-34.2141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6727
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaDy4 La3Nd5 Nd3Dy5 LaNdMg2

Computed at

2023-01-26 08:11:10.689740

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: agm004863928).

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 agm004863928
data_agm004863928
_cell_length_a     5.00891
_cell_length_b     11.44848
_cell_length_c     5.01417
_cell_angle_alpha  64.07207
_cell_angle_beta   90.00011
_cell_angle_gamma  90.00016
_cell_volume       258.59263
_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 0.49996 0.49999 0.00005 1.00000
  Nd1 Nd 0.00001 1.00000 0.99999 1.00000
  Nd2 Nd 0.50002 0.00001 0.49997 1.00000
  Dy1 Dy 0.00000 0.74925 0.75058 1.00000
  Dy2 Dy 0.00001 0.25075 0.24940 1.00000
  Dy3 Dy 0.50001 0.74961 0.25016 1.00000
  Dy4 Dy 0.50001 0.25039 0.74983 1.00000
  Mg1 Mg 0.99998 0.50000 0.50001 1.00000
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