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Nd2DyYIn2

Alexandria ALEX

Alex-ID: agm047793047 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Nd2DyYIn2
Alex-ID
agm047793047
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
359.49
ų
Cell a
5.2708
Å
Cell b
6.8050
Å
Cell c
10.0227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyYIn2
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3495
eV/atom
Corrected total energy
-56.4951
eV
Raw total energy
-56.4951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
12.1738
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

DyYIn Nd2In

Computed at

2024-11-13 23:29:15.408752

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: agm047793047).

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 agm047793047
data_agm047793047
_cell_length_a     5.27076
_cell_length_b     6.80498
_cell_length_c     10.02267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.48738
_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 0.04064 0.03745 1.00000
  Nd2 Nd 0.50000 0.31791 0.18105 1.00000
  Nd3 Nd 0.00000 0.54064 0.96255 1.00000
  Nd4 Nd 0.50000 0.81791 0.81895 1.00000
  Dy1 Dy 0.50000 0.97440 0.46252 1.00000
  Dy2 Dy 0.50000 0.47440 0.53748 1.00000
  Y1 Y 0.00000 0.19777 0.67584 1.00000
  Y2 Y 0.00000 0.69777 0.32416 1.00000
  In1 In 0.50000 0.29543 0.84775 1.00000
  In2 In 0.00000 0.21945 0.36311 1.00000
  In3 In 0.50000 0.79543 0.15225 1.00000
  In4 In 0.00000 0.71945 0.63689 1.00000
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