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Nd4YIn15

Alexandria ALEX

Alex-ID: agm054019366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd4YIn15
Alex-ID
agm054019366
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
520.63
ų
Cell a
4.7077
Å
Cell b
4.7077
Å
Cell c
23.4913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4YIn15
Nd
4.00 · 20.0%
Y
1.00 · 5.0%
In
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.4381
eV/atom
Corrected total energy
-75.8582
eV
Raw total energy
-75.8582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
10.8109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_6_spg10

Decomposition

NdYIn6 NdIn3

Computed at

2024-10-09 15:41:09.231007

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: agm054019366).

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 agm054019366
data_agm054019366
_cell_length_a     4.70771
_cell_length_b     4.70771
_cell_length_c     23.49127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.62629
_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 0.19816 1.00000
  Nd2 Nd 0.50000 0.50000 0.39941 1.00000
  Nd3 Nd 0.50000 0.50000 0.60059 1.00000
  Nd4 Nd 0.50000 0.50000 0.80184 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.19886 1.00000
  In3 In 0.00000 0.00000 0.39933 1.00000
  In4 In 0.00000 0.00000 0.60067 1.00000
  In5 In 0.00000 0.00000 0.80114 1.00000
  In6 In 0.00000 0.50000 0.09761 1.00000
  In7 In 0.00000 0.50000 0.29884 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  In9 In 0.00000 0.50000 0.70116 1.00000
  In10 In 0.00000 0.50000 0.90239 1.00000
  In11 In 0.50000 0.00000 0.09761 1.00000
  In12 In 0.50000 0.00000 0.29884 1.00000
  In13 In 0.50000 0.00000 0.50000 1.00000
  In14 In 0.50000 0.00000 0.70116 1.00000
  In15 In 0.50000 0.00000 0.90239 1.00000
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