Navigation

HEAS Data Platform · Materials Science Database

La12Nd7Dy

Alexandria ALEX

Alex-ID: agm005780902 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La12Nd7Dy
Alex-ID
agm005780902
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
729.82
ų
Cell a
6.4585
Å
Cell b
11.6240
Å
Cell c
11.6240
Å
α angle
116.65
°
β angle
100.67
°
γ angle
100.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Nd7Dy
La
12.00 · 60.0%
Nd
7.00 · 35.0%
Dy
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
0.1744
eV/atom
Corrected total energy
-93.6525
eV
Raw total energy
-93.6525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

La2Nd LaNd LaDy4

Computed at

2023-07-16 00:09:00.684582

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: agm005780902).

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 agm005780902
data_agm005780902
_cell_length_a     6.45846
_cell_length_b     11.62404
_cell_length_c     11.62404
_cell_angle_alpha  116.65063
_cell_angle_beta   100.67303
_cell_angle_gamma  100.67303
_cell_volume       729.81932
_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 0.09335 0.59265 0.18519 1.00000
  La2 La 0.09184 0.18519 0.59254 1.00000
  La3 La 0.57014 0.64428 0.00007 1.00000
  La4 La 0.42994 0.00007 0.35579 1.00000
  La5 La 0.49929 0.40746 0.59265 1.00000
  La6 La 0.07415 0.64421 0.64428 1.00000
  La7 La 0.92585 0.35579 0.35572 1.00000
  La8 La 0.50071 0.59254 0.40735 1.00000
  La9 La 0.57006 0.99993 0.64421 1.00000
  La10 La 0.42986 0.35572 0.99993 1.00000
  La11 La 0.90816 0.81481 0.40746 1.00000
  La12 La 0.90665 0.40735 0.81481 1.00000
  Nd1 Nd 0.11624 0.74767 0.99999 1.00000
  Nd2 Nd 0.88375 0.99999 0.25232 1.00000
  Nd3 Nd 0.63143 0.74768 0.74767 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.36857 0.25232 0.25233 1.00000
  Nd6 Nd 0.11625 0.00001 0.74768 1.00000
  Nd7 Nd 0.88376 0.25233 0.00001 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Get direct link