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NdY2In3

Alexandria ALEX

Alex-ID: agm017127735 · Space group: Imma (#74)

Basic Information

Formula
NdY2In3
Alex-ID
agm017127735
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
329.49
ų
Cell a
9.3349
Å
Cell b
9.3349
Å
Cell c
9.3349
Å
α angle
146.37
°
β angle
132.44
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2In3
Nd
2.00 · 16.7%
Y
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4795
eV/atom
Corrected total energy
-57.7693
eV
Raw total energy
-57.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.5009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

NdYIn2 YIn

Computed at

2025-01-01 11:03:04

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: agm017127735).

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 agm017127735
data_agm017127735
_cell_length_a     9.33494
_cell_length_b     9.33494
_cell_length_c     9.33494
_cell_angle_alpha  146.37385
_cell_angle_beta   132.43743
_cell_angle_gamma  59.50566
_cell_volume       329.49231
_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 0.08024 0.83024 0.25000 1.00000
  Nd2 Nd 0.91976 0.16976 0.75000 1.00000
  Y1 Y 0.41586 0.16586 0.25000 1.00000
  Y2 Y 0.75445 0.50445 0.25000 1.00000
  Y3 Y 0.58414 0.83414 0.75000 1.00000
  Y4 Y 0.24555 0.49555 0.75000 1.00000
  In1 In 0.17774 0.66395 0.51379 1.00000
  In2 In 0.34983 0.33605 0.01379 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.82226 0.33605 0.48621 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.65017 0.66395 0.98621 1.00000
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