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La12NdDy7

Alexandria ALEX

Alex-ID: agm005780892 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La12NdDy7
Alex-ID
agm005780892
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
709.76
ų
Cell a
6.3863
Å
Cell b
11.5266
Å
Cell c
11.5266
Å
α angle
116.67
°
β angle
100.64
°
γ angle
100.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12NdDy7
La
12.00 · 60.0%
Nd
1.00 · 5.0%
Dy
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
0.2036
eV/atom
Corrected total energy
-92.0550
eV
Raw total energy
-92.0550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

La5Dy La5Nd LaDy4

Computed at

2023-07-15 23:54:36.397132

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: agm005780892).

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 agm005780892
data_agm005780892
_cell_length_a     6.38633
_cell_length_b     11.52658
_cell_length_c     11.52658
_cell_angle_alpha  116.66913
_cell_angle_beta   100.64272
_cell_angle_gamma  100.64271
_cell_volume       709.75971
_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 0.09221 0.59188 0.18464 1.00000
  La2 La 0.09243 0.18464 0.59275 1.00000
  La3 La 0.56923 0.64470 0.00052 1.00000
  La4 La 0.43129 0.00052 0.35582 1.00000
  La5 La 0.49967 0.40725 0.59188 1.00000
  La6 La 0.07547 0.64418 0.64470 1.00000
  La7 La 0.92453 0.35582 0.35530 1.00000
  La8 La 0.50033 0.59275 0.40812 1.00000
  La9 La 0.56871 0.99948 0.64418 1.00000
  La10 La 0.43077 0.35530 0.99948 1.00000
  La11 La 0.90757 0.81536 0.40725 1.00000
  La12 La 0.90779 0.40812 0.81536 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.11588 0.75110 0.00076 1.00000
  Dy2 Dy 0.88488 0.00076 0.24967 1.00000
  Dy3 Dy 0.63521 0.75033 0.75110 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.36479 0.24967 0.24890 1.00000
  Dy6 Dy 0.11512 0.99924 0.75033 1.00000
  Dy7 Dy 0.88412 0.24890 0.99924 1.00000
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