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Nd2Zn5AgRu2

Alexandria ALEX

Alex-ID: agm005134359 · Space group: P4/mbm (#127)

Basic Information

Formula
Nd2Zn5AgRu2
Alex-ID
agm005134359
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
372.19
ų
Cell a
3.5191
Å
Cell b
10.2842
Å
Cell c
10.2842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn5AgRu2
Nd
4.00 · 20.0%
Zn
10.00 · 50.0%
Ag
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-0.1340
eV/atom
Corrected total energy
-77.3581
eV
Raw total energy
-77.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.4150
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

NdZn3 NdZn2 Nd2Zn3Ag4 Ru

Computed at

2022-07-15 06:53:42.585284

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: agm005134359).

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 agm005134359
data_agm005134359
_cell_length_a     3.51911
_cell_length_b     10.28415
_cell_length_c     10.28415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.19437
_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 0.68196 0.18196 1.00000
  Nd2 Nd 0.00000 0.31804 0.81804 1.00000
  Nd3 Nd 0.00000 0.18196 0.31804 1.00000
  Nd4 Nd 0.00000 0.81804 0.68196 1.00000
  Zn1 Zn 0.50000 0.19756 0.05267 1.00000
  Zn2 Zn 0.50000 0.80244 0.94733 1.00000
  Zn3 Zn 0.50000 0.05267 0.80244 1.00000
  Zn4 Zn 0.50000 0.69756 0.44733 1.00000
  Zn5 Zn 0.50000 0.94733 0.19756 1.00000
  Zn6 Zn 0.50000 0.30244 0.55267 1.00000
  Zn7 Zn 0.50000 0.55267 0.69756 1.00000
  Zn8 Zn 0.50000 0.44733 0.30244 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.12858 0.62858 1.00000
  Ru2 Ru 0.00000 0.87142 0.37142 1.00000
  Ru3 Ru 0.00000 0.62858 0.87142 1.00000
  Ru4 Ru 0.00000 0.37142 0.12858 1.00000
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