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La3Nd2Dy7

Alexandria ALEX

Alex-ID: agm005606508 · Space group: C2/m (#12)

Basic Information

Formula
La3Nd2Dy7
Alex-ID
agm005606508
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.72
ų
Cell a
3.6324
Å
Cell b
5.7989
Å
Cell c
20.0068
Å
α angle
76.34
°
β angle
95.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd2Dy7
La
3.00 · 25.0%
Nd
2.00 · 16.7%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
0.0929
eV/atom
Corrected total energy
-55.4383
eV
Raw total energy
-55.4383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
16.7148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_196_spg2

Decomposition

La3Nd5 LaNd LaDy4

Computed at

2023-06-14 15:06:18.620913

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: agm005606508).

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 agm005606508
data_agm005606508
_cell_length_a     3.63238
_cell_length_b     5.79885
_cell_length_c     20.00682
_cell_angle_alpha  76.33581
_cell_angle_beta   95.18088
_cell_angle_gamma  89.99895
_cell_volume       407.71677
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.82161 0.13328 0.64117 1.00000
  La3 La 0.17839 0.86672 0.35883 1.00000
  Nd1 Nd 0.35731 0.57317 0.71268 1.00000
  Nd2 Nd 0.64269 0.42683 0.28732 1.00000
  Dy1 Dy 0.27123 0.71562 0.54167 1.00000
  Dy2 Dy 0.72877 0.28438 0.45833 1.00000
  Dy3 Dy 0.41573 0.97681 0.82984 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.58427 0.02319 0.17016 1.00000
  Dy6 Dy 0.06956 0.54935 0.14029 1.00000
  Dy7 Dy 0.93044 0.45065 0.85971 1.00000
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