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Nd6Y2In

Alexandria ALEX

Alex-ID: agm005679333 · Space group: Ibam (#72)

Basic Information

Formula
Nd6Y2In
Alex-ID
agm005679333
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
595.64
ų
Cell a
6.4392
Å
Cell b
11.4617
Å
Cell c
11.4618
Å
α angle
47.73
°
β angle
106.34
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Y2In
Nd
12.00 · 66.7%
Y
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.0436
eV/atom
Corrected total energy
-89.4457
eV
Raw total energy
-89.4457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
22.1528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

Y2In Nd

Computed at

2023-07-12 23:51:51.875850

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: agm005679333).

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 agm005679333
data_agm005679333
_cell_length_a     6.43919
_cell_length_b     11.46169
_cell_length_c     11.46178
_cell_angle_alpha  47.73392
_cell_angle_beta   106.34149
_cell_angle_gamma  106.34145
_cell_volume       595.64390
_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 0.71645 0.50700 0.65073 1.00000
  Nd2 Nd 0.78355 0.34927 0.49299 1.00000
  Nd3 Nd 0.28355 0.49300 0.34927 1.00000
  Nd4 Nd 0.21645 0.65073 0.50701 1.00000
  Nd5 Nd 0.91798 0.91779 0.41819 1.00000
  Nd6 Nd 0.58202 0.58181 0.08220 1.00000
  Nd7 Nd 0.08202 0.08221 0.58181 1.00000
  Nd8 Nd 0.41798 0.41819 0.91780 1.00000
  Nd9 Nd 0.05806 0.84955 0.99279 1.00000
  Nd10 Nd 0.44194 0.00720 0.15046 1.00000
  Nd11 Nd 0.94194 0.15045 0.00721 1.00000
  Nd12 Nd 0.55806 0.99280 0.84954 1.00000
  Y1 Y 0.58228 0.82719 0.67306 1.00000
  Y2 Y 0.91772 0.32694 0.17281 1.00000
  Y3 Y 0.41772 0.17282 0.32694 1.00000
  Y4 Y 0.08228 0.67306 0.82719 1.00000
  In1 In 0.25000 0.25015 0.74985 1.00000
  In2 In 0.75000 0.74985 0.25015 1.00000
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