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Nd2Zn5Ag12

Alexandria ALEX

Alex-ID: agm005678316 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Zn5Ag12
Alex-ID
agm005678316
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
363.22
ų
Cell a
7.1942
Å
Cell b
7.1942
Å
Cell c
7.1942
Å
α angle
82.35
°
β angle
82.35
°
γ angle
82.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn5Ag12
Nd
2.00 · 10.5%
Zn
5.00 · 26.3%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-52.3548
eV
Raw total energy
-52.3548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
11.4706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Nd(ZnAg2)4 NdZn3Ag2 Nd14Ag51

Computed at

2023-06-26 15:35:22.567217

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: agm005678316).

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 agm005678316
data_agm005678316
_cell_length_a     7.19424
_cell_length_b     7.19424
_cell_length_c     7.19424
_cell_angle_alpha  82.34801
_cell_angle_beta   82.34801
_cell_angle_gamma  82.34801
_cell_volume       363.21747
_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 0.65301 0.65301 0.65301 1.00000
  Nd2 Nd 0.34699 0.34699 0.34699 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.90131 0.90131 0.90131 1.00000
  Zn5 Zn 0.09869 0.09869 0.09869 1.00000
  Ag1 Ag 0.30177 0.69823 0.00000 1.00000
  Ag2 Ag 0.69823 0.00000 0.30177 1.00000
  Ag3 Ag 1.00000 0.30177 0.69823 1.00000
  Ag4 Ag 0.69823 0.30177 1.00000 1.00000
  Ag5 Ag 0.30177 1.00000 0.69823 1.00000
  Ag6 Ag 0.00000 0.69823 0.30177 1.00000
  Ag7 Ag 0.34326 0.34326 0.85657 1.00000
  Ag8 Ag 0.34326 0.85657 0.34326 1.00000
  Ag9 Ag 0.85657 0.34326 0.34326 1.00000
  Ag10 Ag 0.65674 0.14343 0.65674 1.00000
  Ag11 Ag 0.65674 0.65674 0.14343 1.00000
  Ag12 Ag 0.14343 0.65674 0.65674 1.00000
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