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Nd3Dy7

Alexandria ALEX

Alex-ID: agm010142231 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Dy7
Alex-ID
agm010142231
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.03
ų
Cell a
6.1902
Å
Cell b
7.1650
Å
Cell c
8.0197
Å
α angle
77.06
°
β angle
75.02
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy7
Nd
3.00 · 30.0%
Dy
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-46.3405
eV
Raw total energy
-46.3405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
14.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_79_spg2

Decomposition

Nd2Dy7 Nd3Dy5

Computed at

2024-05-14 17:31:45.405780

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: agm010142231).

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 agm010142231
data_agm010142231
_cell_length_a     6.19016
_cell_length_b     7.16495
_cell_length_c     8.01972
_cell_angle_alpha  77.06014
_cell_angle_beta   75.02488
_cell_angle_gamma  73.46309
_cell_volume       325.02704
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.79785 0.20228 0.39992 1.00000
  Nd3 Nd 0.20215 0.79772 0.60008 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.80089 0.69906 0.39904 1.00000
  Dy3 Dy 0.19911 0.30094 0.60096 1.00000
  Dy4 Dy 0.60040 0.89904 0.80057 1.00000
  Dy5 Dy 0.39960 0.10096 0.19943 1.00000
  Dy6 Dy 0.59945 0.40048 0.80131 1.00000
  Dy7 Dy 0.40055 0.59952 0.19869 1.00000
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