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Nd3ZnAu2

Alexandria ALEX

Alex-ID: agm035758744 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3ZnAu2
Alex-ID
agm035758744
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
153.48
ų
Cell a
5.2223
Å
Cell b
3.7345
Å
Cell c
8.2910
Å
α angle
90.00
°
β angle
108.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ZnAu2
Nd
3.00 · 50.0%
Zn
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.6080
eV/atom
Corrected total energy
-25.7982
eV
Raw total energy
-25.7982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8285
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Nd6Zn5Au NdAu

Computed at

2025-04-13 18:14:33

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: agm035758744).

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 agm035758744
data_agm035758744
_cell_length_a     5.22229
_cell_length_b     3.73449
_cell_length_c     8.29099
_cell_angle_alpha  90.00000
_cell_angle_beta   108.34052
_cell_angle_gamma  90.00000
_cell_volume       153.48225
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16916 0.50000 0.33728 1.00000
  Nd3 Nd 0.83084 0.50000 0.66272 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66014 0.00000 0.31870 1.00000
  Au2 Au 0.33986 0.00000 0.68130 1.00000
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