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La6Nd3Dy

Alexandria ALEX

Alex-ID: agm003570342 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La6Nd3Dy
Alex-ID
agm003570342
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
716.96
ų
Cell a
6.6529
Å
Cell b
11.2514
Å
Cell c
11.2514
Å
α angle
121.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Nd3Dy
La
12.00 · 60.0%
Nd
6.00 · 30.0%
Dy
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-94.6963
eV
Raw total energy
-94.6963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
27.6556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

La2Nd LaNd LaDy4

Computed at

2022-03-29 16:22:17.727160

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: agm003570342).

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 agm003570342
data_agm003570342
_cell_length_a     6.65290
_cell_length_b     11.25141
_cell_length_c     11.25141
_cell_angle_alpha  121.64901
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       716.96240
_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 0.05757 0.71340 0.63371 1.00000
  La2 La 0.55757 0.63371 0.71340 1.00000
  La3 La 0.37022 0.51485 0.92935 1.00000
  La4 La 0.87022 0.92935 0.51485 1.00000
  La5 La 0.35403 0.96882 0.03118 1.00000
  La6 La 0.66086 0.28168 0.71832 1.00000
  La7 La 0.16086 0.71832 0.28168 1.00000
  La8 La 0.85403 0.03118 0.96882 1.00000
  La9 La 0.37022 0.07065 0.48515 1.00000
  La10 La 0.87022 0.48515 0.07065 1.00000
  La11 La 0.05757 0.36629 0.28660 1.00000
  La12 La 0.55757 0.28660 0.36629 1.00000
  Nd1 Nd 0.46397 0.94327 0.70525 1.00000
  Nd2 Nd 0.96397 0.70525 0.94327 1.00000
  Nd3 Nd 0.08076 0.38435 0.61565 1.00000
  Nd4 Nd 0.58076 0.61565 0.38435 1.00000
  Nd5 Nd 0.96397 0.05673 0.29475 1.00000
  Nd6 Nd 0.46397 0.29475 0.05673 1.00000
  Dy1 Dy 0.10617 0.18732 0.81268 1.00000
  Dy2 Dy 0.60617 0.81268 0.18732 1.00000
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