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Nd12Y7In

Alexandria ALEX

Alex-ID: agm003702001 · Space group: R-3 (#148)

Basic Information

Formula
Nd12Y7In
Alex-ID
agm003702001
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
678.51
ų
Cell a
9.3809
Å
Cell b
9.3809
Å
Cell c
9.3809
Å
α angle
107.47
°
β angle
107.47
°
γ angle
107.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Y7In
Nd
12.00 · 60.0%
Y
7.00 · 35.0%
In
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
0.0921
eV/atom
Corrected total energy
-103.4372
eV
Raw total energy
-103.4372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.5135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

NdY2 Y2In Nd

Computed at

2022-04-14 00:43:56.543760

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: agm003702001).

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 agm003702001
data_agm003702001
_cell_length_a     9.38094
_cell_length_b     9.38094
_cell_length_c     9.38094
_cell_angle_alpha  107.47005
_cell_angle_beta   107.47005
_cell_angle_gamma  107.47005
_cell_volume       678.51014
_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 0.77905 0.32078 0.61695 1.00000
  Nd2 Nd 0.67922 0.38305 0.22095 1.00000
  Nd3 Nd 0.39769 0.06259 0.29409 1.00000
  Nd4 Nd 0.93741 0.70591 0.60231 1.00000
  Nd5 Nd 0.38305 0.22095 0.67922 1.00000
  Nd6 Nd 0.70591 0.60231 0.93741 1.00000
  Nd7 Nd 0.29409 0.39769 0.06259 1.00000
  Nd8 Nd 0.61695 0.77905 0.32078 1.00000
  Nd9 Nd 0.06259 0.29409 0.39769 1.00000
  Nd10 Nd 0.60231 0.93741 0.70591 1.00000
  Nd11 Nd 0.32078 0.61695 0.77905 1.00000
  Nd12 Nd 0.22095 0.67922 0.38305 1.00000
  Y1 Y 0.10256 0.68780 0.99263 1.00000
  Y2 Y 0.31220 0.00737 0.89744 1.00000
  Y3 Y 0.00737 0.89744 0.31220 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.99263 0.10256 0.68780 1.00000
  Y6 Y 0.68780 0.99263 0.10256 1.00000
  Y7 Y 0.89744 0.31220 0.00737 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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