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Nd3Ag2Au

Alexandria ALEX

Alex-ID: agm034219640 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Ag2Au
Alex-ID
agm034219640
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.67
ų
Cell a
5.2814
Å
Cell b
8.3706
Å
Cell c
8.3875
Å
α angle
101.53
°
β angle
108.32
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ag2Au
Nd
6.00 · 50.0%
Ag
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.4270
eV/atom
Corrected total energy
-51.7174
eV
Raw total energy
-51.7174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.4943
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

Nd2AgAu NdAg

Computed at

2025-04-14 22:57:59

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: agm034219640).

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 agm034219640
data_agm034219640
_cell_length_a     5.28145
_cell_length_b     8.37057
_cell_length_c     8.38747
_cell_angle_alpha  101.52697
_cell_angle_beta   108.32338
_cell_angle_gamma  108.54071
_cell_volume       314.67110
_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 0.33386 0.91765 0.74984 1.00000
  Nd2 Nd 0.99243 0.74237 0.24167 1.00000
  Nd3 Nd 0.66614 0.08235 0.25016 1.00000
  Nd4 Nd 0.33250 0.42059 0.24505 1.00000
  Nd5 Nd 0.66750 0.57941 0.75495 1.00000
  Nd6 Nd 0.00757 0.25763 0.75833 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ag3 Ag 0.32855 0.16419 0.49319 1.00000
  Ag4 Ag 0.67145 0.83581 0.50681 1.00000
  Au1 Au 0.34030 0.67997 0.99897 1.00000
  Au2 Au 0.65970 0.32003 0.00103 1.00000
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