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La7Nd2Dy

Alexandria ALEX

Alex-ID: agm045167569 · Space group: C2/m (#12)

Basic Information

Formula
La7Nd2Dy
Alex-ID
agm045167569
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.48
ų
Cell a
9.8179
Å
Cell b
9.8179
Å
Cell c
7.3787
Å
α angle
79.26
°
β angle
100.74
°
γ angle
148.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Nd2Dy
La
7.00 · 70.0%
Nd
2.00 · 20.0%
Dy
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-48.4824
eV
Raw total energy
-48.4824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
17.9159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_312_spg71

Decomposition

La2Nd La5Nd LaDy4

Computed at

2025-02-24 19:16:00

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: agm045167569).

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 agm045167569
data_agm045167569
_cell_length_a     9.81794
_cell_length_b     9.81794
_cell_length_c     7.37870
_cell_angle_alpha  79.25792
_cell_angle_beta   100.74208
_cell_angle_gamma  148.99205
_cell_volume       359.48428
_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 0.19967 0.80033 0.59891 1.00000
  La2 La 0.80033 0.19967 0.40109 1.00000
  La3 La 0.59856 0.40144 0.30049 1.00000
  La4 La 0.40144 0.59856 0.69951 1.00000
  La5 La 0.40082 0.59918 0.20145 1.00000
  La6 La 0.59918 0.40082 0.79855 1.00000
  La7 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.79920 0.20080 0.89893 1.00000
  Nd2 Nd 0.20080 0.79920 0.10107 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
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