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Np3Zn2Ge3

Alexandria ALEX

Alex-ID: agm012189649 · Space group: P-1 (#2)

Basic Information

Formula
Np3Zn2Ge3
Alex-ID
agm012189649
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.46
ų
Cell a
6.0596
Å
Cell b
5.3974
Å
Cell c
7.2656
Å
α angle
119.90
°
β angle
75.08
°
γ angle
128.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Zn2Ge3
Np
3.00 · 37.5%
Zn
2.00 · 25.0%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2082
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-55.0986
eV
Raw total energy
-55.0986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
14.4944
Total magnetisation
11.7234
μB

Additional Information

Prototype ID

A2B3C3_1803_spg2

Decomposition

Np2Zn17 Np2ZnGe5 Np2Ge

Computed at

2024-08-05 08:32:25.779495

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: agm012189649).

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 agm012189649
data_agm012189649
_cell_length_a     6.05960
_cell_length_b     5.39736
_cell_length_c     7.26555
_cell_angle_alpha  119.90392
_cell_angle_beta   75.08159
_cell_angle_gamma  128.18740
_cell_volume       161.45560
_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 0.85485 0.00571 0.67528 1.00000
  Np2 Np 0.14515 0.99429 0.32472 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50818 0.76968 0.30804 1.00000
  Zn2 Zn 0.49182 0.23032 0.69196 1.00000
  Ge1 Ge 0.63209 0.32885 0.06220 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  Ge3 Ge 0.36791 0.67115 0.93780 1.00000
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