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NdZn2SnAu5

Alexandria ALEX

Alex-ID: agm005170595 · Space group: P4/mmm (#123)

Basic Information

Formula
NdZn2SnAu5
Alex-ID
agm005170595
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.62
ų
Cell a
4.8883
Å
Cell b
4.8883
Å
Cell c
7.8933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZn2SnAu5
Nd
1.00 · 11.1%
Zn
2.00 · 22.2%
Sn
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.2875
eV/atom
Corrected total energy
-30.3059
eV
Raw total energy
-30.3058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Nd(ZnAu2)2 SnAu

Computed at

2023-01-19 22:19:26.353185

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: agm005170595).

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 agm005170595
data_agm005170595
_cell_length_a     4.88834
_cell_length_b     4.88834
_cell_length_c     7.89326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.61626
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.15431 1.00000
  Zn2 Zn 0.50000 0.50000 0.84569 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.25832 1.00000
  Au2 Au 0.50000 0.00000 0.25832 1.00000
  Au3 Au 0.00000 0.50000 0.74168 1.00000
  Au4 Au 0.50000 0.00000 0.74168 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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