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Zr(NpCd3)4

Alexandria ALEX

Alex-ID: agm099647142 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr(NpCd3)4
Alex-ID
agm099647142
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
436.31
ų
Cell a
9.1842
Å
Cell b
9.1842
Å
Cell c
5.1726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(NpCd3)4
Zr
1.00 · 5.9%
Np
4.00 · 23.5%
Cd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.3946
eV/atom
Formation energy
0.3674
eV/atom
Corrected total energy
-65.1479
eV
Raw total energy
-65.1479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.1028
Total magnetisation
20.5456
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

ZrCd7 Cd Np

Computed at

2025-04-21 13:31:11

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: agm099647142).

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 agm099647142
data_agm099647142
_cell_length_a     9.18422
_cell_length_b     9.18422
_cell_length_c     5.17257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.30546
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.26028 0.26028 0.00000 1.00000
  Np2 Np 0.73972 0.26028 0.00000 1.00000
  Np3 Np 0.26028 0.73972 0.00000 1.00000
  Np4 Np 0.73972 0.73972 0.00000 1.00000
  Cd1 Cd 0.50000 0.18209 0.50000 1.00000
  Cd2 Cd 0.00000 0.22778 0.50000 1.00000
  Cd3 Cd 0.50000 0.81791 0.50000 1.00000
  Cd4 Cd 0.00000 0.77222 0.50000 1.00000
  Cd5 Cd 0.18209 0.50000 0.50000 1.00000
  Cd6 Cd 0.81791 0.50000 0.50000 1.00000
  Cd7 Cd 0.22778 0.00000 0.50000 1.00000
  Cd8 Cd 0.77222 0.00000 0.50000 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.00000 0.50000 0.00000 1.00000
  Cd11 Cd 0.50000 0.00000 0.00000 1.00000
  Cd12 Cd 0.00000 0.00000 0.00000 1.00000
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