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Nd2Y3Ag4

Alexandria ALEX

Alex-ID: agm003334397 · Space group: Cmce (#64)

Basic Information

Formula
Nd2Y3Ag4
Alex-ID
agm003334397
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
488.12
ų
Cell a
6.9677
Å
Cell b
7.6577
Å
Cell c
9.7892
Å
α angle
90.00
°
β angle
110.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y3Ag4
Nd
4.00 · 22.2%
Y
6.00 · 33.3%
Ag
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.1650
eV/atom
Corrected total energy
-83.6485
eV
Raw total energy
-83.6485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

NdY2Ag3 NdY4Ag5 Nd

Computed at

2022-01-30 06:21:21.244956

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: agm003334397).

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 agm003334397
data_agm003334397
_cell_length_a     6.96765
_cell_length_b     7.65775
_cell_length_c     9.78922
_cell_angle_alpha  90.00000
_cell_angle_beta   110.84763
_cell_angle_gamma  90.00000
_cell_volume       488.12232
_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 0.09638 0.58130 0.19277 1.00000
  Nd2 Nd 0.90362 0.41870 0.80723 1.00000
  Nd3 Nd 0.40362 0.08130 0.80723 1.00000
  Nd4 Nd 0.59638 0.91870 0.19277 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50918 0.75000 0.51835 1.00000
  Y4 Y 0.99082 0.25000 0.48165 1.00000
  Y5 Y 0.49082 0.25000 0.48165 1.00000
  Y6 Y 0.00918 0.75000 0.51835 1.00000
  Ag1 Ag 0.67585 0.75000 0.85170 1.00000
  Ag2 Ag 0.82415 0.25000 0.14830 1.00000
  Ag3 Ag 0.32415 0.25000 0.14830 1.00000
  Ag4 Ag 0.17585 0.75000 0.85170 1.00000
  Ag5 Ag 0.16232 0.98353 0.32465 1.00000
  Ag6 Ag 0.83768 0.01647 0.67535 1.00000
  Ag7 Ag 0.33768 0.48353 0.67535 1.00000
  Ag8 Ag 0.66232 0.51647 0.32465 1.00000
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