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Nd7Dy2

Alexandria ALEX

Alex-ID: agm009853536 · Space group: P-1 (#2)

Basic Information

Formula
Nd7Dy2
Alex-ID
agm009853536
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
309.67
ų
Cell a
6.3194
Å
Cell b
6.3250
Å
Cell c
8.1665
Å
α angle
82.47
°
β angle
75.09
°
γ angle
80.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Dy2
Nd
7.00 · 77.8%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-42.4404
eV
Raw total energy
-42.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_151_spg2

Decomposition

Nd3Dy5 Nd

Computed at

2024-05-10 05:39:38.730688

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: agm009853536).

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 agm009853536
data_agm009853536
_cell_length_a     6.31940
_cell_length_b     6.32498
_cell_length_c     8.16646
_cell_angle_alpha  82.46794
_cell_angle_beta   75.09413
_cell_angle_gamma  80.39038
_cell_volume       309.67043
_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 0.22255 0.44432 0.11199 1.00000
  Nd2 Nd 0.77745 0.55568 0.88801 1.00000
  Nd3 Nd 0.11239 0.22185 0.55507 1.00000
  Nd4 Nd 0.88761 0.77815 0.44493 1.00000
  Nd5 Nd 0.55424 0.11204 0.77569 1.00000
  Nd6 Nd 0.44576 0.88796 0.22431 1.00000
  Nd7 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66665 0.33537 0.33445 1.00000
  Dy2 Dy 0.33335 0.66463 0.66555 1.00000
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