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Ca8NpZn4

Alexandria ALEX

Alex-ID: agm098079050 · Space group: Pm (#6)

Basic Information

Formula
Ca8NpZn4
Alex-ID
agm098079050
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
409.30
ų
Cell a
3.8094
Å
Cell b
10.8865
Å
Cell c
10.4689
Å
α angle
109.48
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8NpZn4
Ca
8.00 · 61.5%
Np
1.00 · 7.7%
Zn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-33.5892
eV
Raw total energy
-33.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
20.9464
Total magnetisation
5.4018
μB

Additional Information

Prototype ID

AB4C8_1593_spg1

Decomposition

Ca5Zn3 Ca Np

Computed at

2025-06-07 07:23:32

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: agm098079050).

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 agm098079050
data_agm098079050
_cell_length_a     3.80938
_cell_length_b     10.88645
_cell_length_c     10.46891
_cell_angle_alpha  109.48192
_cell_angle_beta   89.98572
_cell_angle_gamma  90.00521
_cell_volume       409.29561
_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
  Ca1 Ca 0.76917 0.27312 0.90043 1.00000
  Ca2 Ca 0.76956 0.67957 0.81289 1.00000
  Ca3 Ca 0.76944 0.56684 0.20379 1.00000
  Ca4 Ca 0.76889 0.05581 0.43016 1.00000
  Ca5 Ca 0.26924 0.77193 0.52851 1.00000
  Ca6 Ca 0.26908 0.37475 0.62806 1.00000
  Ca7 Ca 0.26925 0.28125 0.24963 1.00000
  Ca8 Ca 0.26935 0.82988 0.13695 1.00000
  Np1 Np 0.26976 0.98822 0.89240 1.00000
  Zn1 Zn 0.76949 0.04758 0.12106 1.00000
  Zn2 Zn 0.26922 0.52569 0.95364 1.00000
  Zn3 Zn 0.76904 0.51150 0.47625 1.00000
  Zn4 Zn 0.26852 0.09386 0.66624 1.00000
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