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Nd4YAg5

Alexandria ALEX

Alex-ID: agm014250198 · Space group: C2/m (#12)

Basic Information

Formula
Nd4YAg5
Alex-ID
agm014250198
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.68
ų
Cell a
8.3494
Å
Cell b
8.3494
Å
Cell c
6.4769
Å
α angle
74.95
°
β angle
105.05
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4YAg5
Nd
4.00 · 40.0%
Y
1.00 · 10.0%
Ag
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.2677
eV/atom
Corrected total energy
-42.4862
eV
Raw total energy
-42.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
7.5265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_170_spg12

Decomposition

NdY2Ag3 NdAg

Computed at

2025-02-26 06:07:58

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: agm014250198).

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 agm014250198
data_agm014250198
_cell_length_a     8.34938
_cell_length_b     8.34938
_cell_length_c     6.47692
_cell_angle_alpha  74.95495
_cell_angle_beta   105.04505
_cell_angle_gamma  143.11268
_cell_volume       260.67772
_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 0.69942 0.30058 0.30232 1.00000
  Nd2 Nd 0.89911 0.10089 0.09666 1.00000
  Nd3 Nd 0.30058 0.69942 0.69768 1.00000
  Nd4 Nd 0.10089 0.89911 0.90334 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.30419 0.69581 0.20580 1.00000
  Ag2 Ag 0.09542 0.90458 0.40603 1.00000
  Ag3 Ag 0.90458 0.09542 0.59397 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.69581 0.30419 0.79420 1.00000
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