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Nd3Y6In

Alexandria ALEX

Alex-ID: agm006009652 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3Y6In
Alex-ID
agm006009652
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
648.12
ų
Cell a
5.6406
Å
Cell b
9.7989
Å
Cell c
12.9254
Å
α angle
114.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y6In
Nd
6.00 · 30.0%
Y
12.00 · 60.0%
In
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-113.0884
eV
Raw total energy
-113.0884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
31.1823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

NdY2 Y2In Nd

Computed at

2023-10-16 22:48:25

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: agm006009652).

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 agm006009652
data_agm006009652
_cell_length_a     5.64065
_cell_length_b     9.79887
_cell_length_c     12.92540
_cell_angle_alpha  114.87811
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       648.11839
_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 0.75000 0.85254 0.37627 1.00000
  Nd2 Nd 0.25000 0.14746 0.62373 1.00000
  Nd3 Nd 0.75000 0.37818 0.77767 1.00000
  Nd4 Nd 0.25000 0.62182 0.22233 1.00000
  Nd5 Nd 0.75000 0.20469 0.97539 1.00000
  Nd6 Nd 0.25000 0.79531 0.02461 1.00000
  Y1 Y 0.75000 0.60982 0.07206 1.00000
  Y2 Y 0.25000 0.39018 0.92794 1.00000
  Y3 Y 0.75000 0.02408 0.17309 1.00000
  Y4 Y 0.25000 0.97592 0.82691 1.00000
  Y5 Y 0.75000 0.97166 0.67149 1.00000
  Y6 Y 0.25000 0.02834 0.32851 1.00000
  Y7 Y 0.75000 0.25614 0.48709 1.00000
  Y8 Y 0.25000 0.74386 0.51291 1.00000
  Y9 Y 0.75000 0.45599 0.30365 1.00000
  Y10 Y 0.25000 0.54401 0.69635 1.00000
  Y11 Y 0.75000 0.78591 0.86119 1.00000
  Y12 Y 0.25000 0.21409 0.13881 1.00000
  In1 In 0.75000 0.61849 0.58688 1.00000
  In2 In 0.25000 0.38151 0.41312 1.00000
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