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Np(ZnCd)2

Alexandria ALEX

Alex-ID: agm014494492 · Space group: I4/mmm (#139)

Basic Information

Formula
Np(ZnCd)2
Alex-ID
agm014494492
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.27
ų
Cell a
6.7065
Å
Cell b
6.7065
Å
Cell c
6.7065
Å
α angle
143.26
°
β angle
143.26
°
γ angle
52.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(ZnCd)2
Np
1.00 · 20.0%
Zn
2.00 · 40.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
0.1516
eV/atom
Corrected total energy
-16.5864
eV
Raw total energy
-16.5864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5919
Total magnetisation
4.6173
μB

Additional Information

Prototype ID

AB2C2_2197_spg12

Decomposition

Np2Zn17 Np Cd

Computed at

2025-03-02 05:54:47

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: agm014494492).

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 agm014494492
data_agm014494492
_cell_length_a     6.70650
_cell_length_b     6.70650
_cell_length_c     6.70650
_cell_angle_alpha  143.26031
_cell_angle_beta   143.26031
_cell_angle_gamma  52.93484
_cell_volume       107.27424
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.60152 0.60152 0.00000 1.00000
  Zn2 Zn 0.39848 0.39848 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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