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NdDy4In

Alexandria ALEX

Alex-ID: agm005756008 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdDy4In
Alex-ID
agm005756008
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.59
ų
Cell a
3.5924
Å
Cell b
3.5924
Å
Cell c
14.3036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4In
Nd
1.00 · 16.7%
Dy
4.00 · 66.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.1400
eV/atom
Corrected total energy
-26.7967
eV
Raw total energy
-26.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.9523
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_506_spg123

Decomposition

NdDy8 Dy2In Nd5DyIn2

Computed at

2023-07-28 14:10:46.521148

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: agm005756008).

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 agm005756008
data_agm005756008
_cell_length_a     3.59239
_cell_length_b     3.59239
_cell_length_c     14.30359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.59124
_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
  Dy1 Dy 0.50000 0.50000 0.17934 1.00000
  Dy2 Dy 0.00000 0.00000 0.64588 1.00000
  Dy3 Dy 0.00000 0.00000 0.35412 1.00000
  Dy4 Dy 0.50000 0.50000 0.82066 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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