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Nd5YIn2

Alexandria ALEX

Alex-ID: agm003465862 · Space group: Pbam (#55)

Basic Information

Formula
Nd5YIn2
Alex-ID
agm003465862
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
491.31
ų
Cell a
4.9500
Å
Cell b
7.0425
Å
Cell c
14.0936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5YIn2
Nd
10.00 · 62.5%
Y
2.00 · 12.5%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-75.9735
eV
Raw total energy
-75.9735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
23.9785
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Nd3In Y2In Nd

Computed at

2022-02-23 06:56:49.839495

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: agm003465862).

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 agm003465862
data_agm003465862
_cell_length_a     4.95003
_cell_length_b     7.04250
_cell_length_c     14.09365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.31315
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.49240 0.75111 1.00000
  Nd4 Nd 0.00000 0.50760 0.24889 1.00000
  Nd5 Nd 0.00000 0.00760 0.25111 1.00000
  Nd6 Nd 0.00000 0.99240 0.74889 1.00000
  Nd7 Nd 0.50000 0.24554 0.87509 1.00000
  Nd8 Nd 0.50000 0.75446 0.12491 1.00000
  Nd9 Nd 0.50000 0.25446 0.37509 1.00000
  Nd10 Nd 0.50000 0.74554 0.62491 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.24244 0.62259 1.00000
  In2 In 0.50000 0.75756 0.37741 1.00000
  In3 In 0.50000 0.25756 0.12259 1.00000
  In4 In 0.50000 0.74244 0.87741 1.00000
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