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Nd2Dy2Ag3

Alexandria ALEX

Alex-ID: agm005558505 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Dy2Ag3
Alex-ID
agm005558505
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.14
ų
Cell a
5.1311
Å
Cell b
5.1443
Å
Cell c
8.9862
Å
α angle
90.03
°
β angle
106.50
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Ag3
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-28.2631
eV
Raw total energy
-28.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.3593
Total magnetisation
0.5238
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

NdDy4Ag5 NdDyAg2 Nd

Computed at

2023-06-03 14:04:02.265050

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: agm005558505).

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 agm005558505
data_agm005558505
_cell_length_a     5.13108
_cell_length_b     5.14428
_cell_length_c     8.98616
_cell_angle_alpha  90.03181
_cell_angle_beta   106.49590
_cell_angle_gamma  119.95624
_cell_volume       194.13541
_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 0.25261 0.12680 0.38028 1.00000
  Nd2 Nd 0.74739 0.87320 0.61972 1.00000
  Dy1 Dy 0.75117 0.37588 0.12722 1.00000
  Dy2 Dy 0.24883 0.62412 0.87278 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50781 0.25364 0.76217 1.00000
  Ag3 Ag 0.49219 0.74636 0.23783 1.00000
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