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Nd2(Zn2Ag)3

Alexandria ALEX

Alex-ID: agm005608147 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2(Zn2Ag)3
Alex-ID
agm005608147
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
228.81
ų
Cell a
4.0483
Å
Cell b
7.5558
Å
Cell c
7.5558
Å
α angle
98.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(Zn2Ag)3
Nd
2.00 · 18.2%
Zn
6.00 · 54.5%
Ag
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-27.3153
eV
Raw total energy
-27.3153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_219_spg65

Decomposition

Nd2Zn3Ag4 NdZn3Ag2 NdZn4

Computed at

2023-06-13 02:49:31.296394

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: agm005608147).

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 agm005608147
data_agm005608147
_cell_length_a     4.04828
_cell_length_b     7.55576
_cell_length_c     7.55576
_cell_angle_alpha  98.09380
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.81217
_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 0.29008 0.70992 1.00000
  Nd2 Nd 0.00000 0.70992 0.29008 1.00000
  Zn1 Zn 0.50000 0.38138 0.38138 1.00000
  Zn2 Zn 0.50000 0.61862 0.61862 1.00000
  Zn3 Zn 0.50000 0.04252 0.35469 1.00000
  Zn4 Zn 0.50000 0.95748 0.64531 1.00000
  Zn5 Zn 0.50000 0.35469 0.04252 1.00000
  Zn6 Zn 0.50000 0.64531 0.95748 1.00000
  Ag1 Ag 0.00000 0.20679 0.20679 1.00000
  Ag2 Ag 0.00000 0.79321 0.79321 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
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