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Nd2Zn5Ag

Alexandria ALEX

Alex-ID: agm005992132 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2Zn5Ag
Alex-ID
agm005992132
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
330.23
ų
Cell a
4.4008
Å
Cell b
8.5919
Å
Cell c
9.0348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn5Ag
Nd
4.00 · 25.0%
Zn
10.00 · 62.5%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-42.4342
eV
Raw total energy
-42.4342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
9.1059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

NdZn3 Nd2Zn3Ag4 NdZn2

Computed at

2023-09-06 05:41:13

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: agm005992132).

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 agm005992132
data_agm005992132
_cell_length_a     4.40083
_cell_length_b     8.59191
_cell_length_c     9.03482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83895
_cell_volume       330.22688
_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 0.79886 0.59772 0.75000 1.00000
  Nd2 Nd 0.20114 0.40228 0.25000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18547 0.37093 0.89202 1.00000
  Zn2 Zn 0.81453 0.62907 0.10798 1.00000
  Zn3 Zn 0.18547 0.37093 0.60798 1.00000
  Zn4 Zn 0.81453 0.62907 0.39202 1.00000
  Zn5 Zn 0.34629 0.69258 0.98004 1.00000
  Zn6 Zn 0.65371 0.30742 0.01996 1.00000
  Zn7 Zn 0.34629 0.69258 0.51996 1.00000
  Zn8 Zn 0.65371 0.30742 0.48004 1.00000
  Zn9 Zn 0.60352 0.20705 0.75000 1.00000
  Zn10 Zn 0.39648 0.79295 0.25000 1.00000
  Ag1 Ag 0.44655 0.89310 0.75000 1.00000
  Ag2 Ag 0.55345 0.10690 0.25000 1.00000
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