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Nd5Dy4In

Alexandria ALEX

Alex-ID: agm006110198 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd5Dy4In
Alex-ID
agm006110198
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
324.37
ų
Cell a
4.2026
Å
Cell b
4.2026
Å
Cell c
18.3656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy4In
Nd
5.00 · 50.0%
Dy
4.00 · 40.0%
In
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-45.0525
eV
Raw total energy
-45.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.1138
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Nd3Dy5 Nd5DyIn2 Nd

Computed at

2023-10-11 04:08:11

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: agm006110198).

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 agm006110198
data_agm006110198
_cell_length_a     4.20261
_cell_length_b     4.20261
_cell_length_c     18.36556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.37147
_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 0.50000 0.50000 0.09001 1.00000
  Nd2 Nd 0.50000 0.50000 0.29558 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.70442 1.00000
  Nd5 Nd 0.50000 0.50000 0.90999 1.00000
  Dy1 Dy 0.00000 0.00000 0.19410 1.00000
  Dy2 Dy 0.00000 0.00000 0.39763 1.00000
  Dy3 Dy 0.00000 0.00000 0.60237 1.00000
  Dy4 Dy 0.00000 0.00000 0.80590 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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