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La2NdDy12

Alexandria ALEX

Alex-ID: agm005796005 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La2NdDy12
Alex-ID
agm005796005
Elements
3
Sites
30
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
1,008.83
ų
Cell a
6.7058
Å
Cell b
6.7058
Å
Cell c
24.9726
Å
α angle
90.02
°
β angle
89.98
°
γ angle
63.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdDy12
La
4.00 · 13.3%
Nd
2.00 · 6.7%
Dy
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
0.1608
eV/atom
Corrected total energy
-134.9188
eV
Raw total energy
-134.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
49.4006
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C12_76_spg47

Decomposition

Nd2Dy7 NdDy8 LaDy4

Computed at

2023-07-19 23:55:21.116049

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: agm005796005).

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 agm005796005
data_agm005796005
_cell_length_a     6.70584
_cell_length_b     6.70584
_cell_length_c     24.97257
_cell_angle_alpha  90.02101
_cell_angle_beta   89.97899
_cell_angle_gamma  63.94317
_cell_volume       1008.83237
_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 0.49994 0.00006 0.26940 1.00000
  La2 La 0.99995 0.50005 0.26922 1.00000
  La3 La 0.00006 0.49994 0.73060 1.00000
  La4 La 0.50005 0.99995 0.73078 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 1.00000 1.00000
  Dy1 Dy 0.50001 0.49999 0.80077 1.00000
  Dy2 Dy 0.00001 0.99999 0.80077 1.00000
  Dy3 Dy 0.75001 0.74999 0.87328 1.00000
  Dy4 Dy 0.24980 0.75023 0.92074 1.00000
  Dy5 Dy 0.99987 0.00013 0.32826 1.00000
  Dy6 Dy 0.25020 0.74977 0.07926 1.00000
  Dy7 Dy 0.75090 0.25007 0.56193 1.00000
  Dy8 Dy 0.49987 0.50013 0.32826 1.00000
  Dy9 Dy 0.24997 0.25003 0.87328 1.00000
  Dy10 Dy 0.74999 0.75001 0.12672 1.00000
  Dy11 Dy 0.25064 0.24936 0.58384 1.00000
  Dy12 Dy 0.74910 0.24993 0.43807 1.00000
  Dy13 Dy 0.00013 0.99987 0.67174 1.00000
  Dy14 Dy 0.24936 0.25064 0.41616 1.00000
  Dy15 Dy 0.25003 0.24997 0.12672 1.00000
  Dy16 Dy 0.75021 0.74979 0.41616 1.00000
  Dy17 Dy 0.74979 0.75021 0.58384 1.00000
  Dy18 Dy 0.99999 0.00001 0.19923 1.00000
  Dy19 Dy 0.24993 0.74910 0.56193 1.00000
  Dy20 Dy 0.50013 0.49987 0.67174 1.00000
  Dy21 Dy 0.74977 0.25020 0.92074 1.00000
  Dy22 Dy 0.49999 0.50001 0.19923 1.00000
  Dy23 Dy 0.25007 0.75090 0.43807 1.00000
  Dy24 Dy 0.75023 0.24980 0.07926 1.00000
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