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Nd5Dy5Y2

Alexandria ALEX

Alex-ID: agm005647835 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Dy5Y2
Alex-ID
agm005647835
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.70
ų
Cell a
5.0943
Å
Cell b
10.8110
Å
Cell c
8.0722
Å
α angle
98.61
°
β angle
71.61
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy5Y2
Nd
5.00 · 41.7%
Dy
5.00 · 41.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-59.5747
eV
Raw total energy
-59.5747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
17.5037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd3(DyY2)2 Nd3Dy5 Nd

Computed at

2023-06-19 13:20:43.659256

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: agm005647835).

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 agm005647835
data_agm005647835
_cell_length_a     5.09434
_cell_length_b     10.81100
_cell_length_c     8.07224
_cell_angle_alpha  98.61160
_cell_angle_beta   71.60618
_cell_angle_gamma  76.37248
_cell_volume       397.70010
_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 0.66687 0.25048 0.41579 1.00000
  Nd2 Nd 0.99955 0.24964 0.75126 1.00000
  Nd3 Nd 0.00045 0.75036 0.24874 1.00000
  Nd4 Nd 0.33313 0.74952 0.58421 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.66747 0.74886 0.91620 1.00000
  Dy3 Dy 0.33324 0.99979 0.33372 1.00000
  Dy4 Dy 0.66676 0.00021 0.66628 1.00000
  Dy5 Dy 0.33253 0.25114 0.08380 1.00000
  Y1 Y 0.33300 0.50079 0.83320 1.00000
  Y2 Y 0.66700 0.49921 0.16680 1.00000
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