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Nd2(ZnNi)5

Alexandria ALEX

Alex-ID: agm005658278 · Space group: Pmmm (#47)

Basic Information

Formula
Nd2(ZnNi)5
Alex-ID
agm005658278
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
189.41
ų
Cell a
4.0061
Å
Cell b
5.2200
Å
Cell c
9.0572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(ZnNi)5
Nd
2.00 · 16.7%
Zn
5.00 · 41.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.3215
eV/atom
Corrected total energy
-48.7135
eV
Raw total energy
-48.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
9.2132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

NdZn2Ni3 NdZn3Ni2

Computed at

2023-06-19 04:33:37.448501

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: agm005658278).

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 agm005658278
data_agm005658278
_cell_length_a     4.00615
_cell_length_b     5.22001
_cell_length_c     9.05720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.40536
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.33289 1.00000
  Zn2 Zn 0.00000 0.00000 0.82476 1.00000
  Zn3 Zn 0.00000 0.00000 0.17524 1.00000
  Zn4 Zn 0.00000 0.50000 0.66711 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.74831 0.25272 1.00000
  Ni3 Ni 0.50000 0.25169 0.74728 1.00000
  Ni4 Ni 0.50000 0.25169 0.25272 1.00000
  Ni5 Ni 0.50000 0.74831 0.74728 1.00000
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