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Nd3Zn8Ag3

Alexandria ALEX

Alex-ID: agm008477166 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Zn8Ag3
Alex-ID
agm008477166
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.82
ų
Cell a
8.2907
Å
Cell b
8.2907
Å
Cell c
9.1313
Å
α angle
58.71
°
β angle
58.71
°
γ angle
31.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zn8Ag3
Nd
3.00 · 21.4%
Zn
8.00 · 57.1%
Ag
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.2837
eV/atom
Corrected total energy
-37.0691
eV
Raw total energy
-37.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
8.9188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_73_spg12

Decomposition

NdZn3 Nd2Zn3Ag4 NdZn4

Computed at

2024-05-06 02:32:26.729870

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: agm008477166).

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 agm008477166
data_agm008477166
_cell_length_a     8.29067
_cell_length_b     8.29067
_cell_length_c     9.13129
_cell_angle_alpha  58.71148
_cell_angle_beta   58.71148
_cell_angle_gamma  31.59537
_cell_volume       276.82272
_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 0.29788 0.29788 0.69012 1.00000
  Nd2 Nd 0.70212 0.70212 0.30988 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.13673 0.13673 0.58596 1.00000
  Zn2 Zn 0.86327 0.86327 0.41404 1.00000
  Zn3 Zn 0.86636 0.86636 0.83948 1.00000
  Zn4 Zn 0.13364 0.13364 0.16052 1.00000
  Zn5 Zn 0.49975 0.49975 0.31148 1.00000
  Zn6 Zn 0.50025 0.50025 0.68852 1.00000
  Zn7 Zn 0.33867 0.33867 0.30380 1.00000
  Zn8 Zn 0.66133 0.66133 0.69620 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.66382 0.66382 0.98358 1.00000
  Ag3 Ag 0.33618 0.33618 0.01642 1.00000
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