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Nd4Zn2Au5

Alexandria ALEX

Alex-ID: agm003367553 · Space group: P2/m (#10)

Basic Information

Formula
Nd4Zn2Au5
Alex-ID
agm003367553
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
265.13
ų
Cell a
3.8401
Å
Cell b
7.7417
Å
Cell c
8.9285
Å
α angle
87.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Zn2Au5
Nd
4.00 · 36.4%
Zn
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.6531
eV/atom
Corrected total energy
-45.2172
eV
Raw total energy
-45.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Nd3(ZnAu2)2 NdAu

Computed at

2022-02-05 20:03:55.258233

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: agm003367553).

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 agm003367553
data_agm003367553
_cell_length_a     3.84013
_cell_length_b     7.74172
_cell_length_c     8.92849
_cell_angle_alpha  87.23849
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.12883
_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 0.71821 0.63616 1.00000
  Nd2 Nd 0.50000 0.22342 0.86907 1.00000
  Nd3 Nd 0.50000 0.28179 0.36384 1.00000
  Nd4 Nd 0.50000 0.77658 0.13093 1.00000
  Zn1 Zn 0.00000 0.06209 0.62121 1.00000
  Zn2 Zn 0.00000 0.93791 0.37879 1.00000
  Au1 Au 0.00000 0.60240 0.36404 1.00000
  Au2 Au 0.00000 0.12291 0.12628 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.87709 0.87372 1.00000
  Au5 Au 0.00000 0.39760 0.63596 1.00000
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