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Nd2Dy3In

Alexandria ALEX

Alex-ID: agm005668545 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2Dy3In
Alex-ID
agm005668545
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
184.70
ų
Cell a
4.9358
Å
Cell b
4.9037
Å
Cell c
8.0153
Å
α angle
107.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy3In
Nd
2.00 · 33.3%
Dy
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.1399
eV/atom
Corrected total energy
-26.9652
eV
Raw total energy
-26.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
7.1624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

NdDy8 Dy2In Nd5DyIn2

Computed at

2023-08-18 21:16:59.558332

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: agm005668545).

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 agm005668545
data_agm005668545
_cell_length_a     4.93583
_cell_length_b     4.90370
_cell_length_c     8.01534
_cell_angle_alpha  107.81199
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.70255
_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 0.66211 0.32422 1.00000
  Nd2 Nd 0.00000 0.33789 0.67578 1.00000
  Dy1 Dy 0.50000 0.16373 0.32746 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.83627 0.67254 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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